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Structure info
Layer group p3m1
Layer group number 69
Structure origin janus10-19
Stability
Energy above convex hull [eV/atom] 0.089
Heat of formation [eV/atom] -0.887
Dynamically stable Yes
Basic properties
Magnetic state NM
Band gap [eV] 0.713
Band gap (HSE06) [eV] 1.157
Band gap (G₀W₀) [eV] 1.612
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.644 -0.000 0.000 Yes
2 -1.822 3.156 0.000 Yes
3 -0.000 0.000 18.232 No
Lengths [Å] 3.644 3.644 18.232
Angles [°] 90.000 90.000 120.000

BrHfI (1BrHfI-1)
Heat of formation [eV/atom] -0.89
Energy above convex hull [eV/atom] 0.09
Monolayers from C2DB
Hf2Br6, (2HfBr3-1) -1.26 eV/atom
Hf2Br6, (2HfBr3-2) -1.22 eV/atom
Hf2Br4, (2HfBr2-1) -1.16 eV/atom
HfBr2, (1HfBr2-1) -1.16 eV/atom
HfBr2, (1HfBr2-2) -1.03 eV/atom
IHf2Br3, (1IHf2Br3-1) -1.03 eV/atom
Br2Hf2I2, (2BrHfI-1) -0.92 eV/atom
BrHf2I5, (1BrHf2I5-1) -0.91 eV/atom
BrHfI, (1BrHfI-1) -0.89 eV/atom
Br2Hf2, (2BrHf-1) -0.87 eV/atom
Hf2I6, (2HfI3-1) -0.78 eV/atom
BrHfI, (1BrHfI-2) -0.76 eV/atom
Hf2I6, (2HfI3-2) -0.74 eV/atom
Hf2I4, (2HfI2-1) -0.73 eV/atom
HfBr2, (1HfBr2-3) -0.72 eV/atom
HfI2, (1HfI2-1) -0.67 eV/atom
HfI2, (1HfI2-2) -0.55 eV/atom
Hf2I2, (2HfI-1) -0.42 eV/atom
Br2Hf2, (2BrHf-2) -0.33 eV/atom
HfI2, (1HfI2-3) -0.20 eV/atom
Hf2I2, (2HfI-2) -0.16 eV/atom
Bulk crystals from OQMD123
Br6Hf2 -1.11 eV/atom
Hf4I16 -0.93 eV/atom
Hf2I6 -0.89 eV/atom
Br2I2 -0.08 eV/atom
Br4 0.00 eV/atom
Hf2 0.00 eV/atom
I4 0.00 eV/atom

Cij (N/m) xx yy xy
xx 74.22 12.12 0.00
yy 12.34 74.11 0.00
xy 0.00 0.00 62.44
Stiffness tensor eigenvalues
Eigenvalue 0 61.94 N/m
Eigenvalue 1 62.44 N/m
Eigenvalue 2 86.39 N/m

ABC/1BrHfI/1/phonon_bs.png
Property Value
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB (eV) xx yy xy
Γ 4.89 4.93 -0.00
M 0.52 2.46 -1.62
K 0.06 0.08 -0.00
kVBM 0.06 0.08 -0.00
xx yy xy
Band Gap 1.63 1.73 -0.14
DCB (eV) xx yy xy
Γ -1.59 -1.62 -0.00
M 1.81 0.41 1.18
K -1.17 -1.12 -0.00
kCBM 1.69 1.81 -0.14

DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.34 m0
Max eff. mass 0.34 m0
DOS eff. mass 0.34 m0
Crystal coordinates [0.333, 0.333]
Warping parameter -0.000
Barrier height > 140.8 meV
Distance to barrier > 0.0198 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.57 m0
Max eff. mass 0.83 m0
DOS eff. mass 0.69 m0
Crystal coordinates [0.142, 0.142]
Warping parameter 0.000
Barrier height > 58.8 meV
Distance to barrier > 0.0198 Å-1

ABC/1BrHfI/1/hse-bs.png
Property Value
KVP: Band gap (HSE06) [eV] 1.16
KVP: Direct band gap (HSE06) [eV] 1.92
Valence band maximum wrt. vacuum level (HSE06) -3.36 eV
Conduction band minimum wrt. vacuum level (HSE06) -2.20 eV

ABC/1BrHfI/1/gw-bs.png
Property Value
Band gap (G₀W₀) [eV] 1.61
Direct band gap (G₀W₀) [eV] 2.30
Valence band maximum wrt. vacuum level (G₀W₀) -3.82 eV
Conduction band minimum wrt. vacuum level (G₀W₀) -2.21 eV

ZHfij ux uy uz
Px 0.84 -0.00 -0.00
Py -0.00 0.84 0.00
Pz 0.00 0.00 0.23
ZIij ux uy uz
Px -0.15 0.00 -0.00
Py 0.00 -0.15 0.00
Pz -0.00 -0.00 -0.09
ZBrij ux uy uz
Px -0.69 0.00 0.00
Py -0.00 -0.69 -0.00
Pz -0.00 0.00 -0.14

ABC/1BrHfI/1/shg1.png ABC/1BrHfI/1/shg3.png ABC/1BrHfI/1/shg5.png
ABC/1BrHfI/1/shg2.png ABC/1BrHfI/1/shg4.png
Element Relations
xxz xxz=xzx=yyz=yzy
yyy yyy=-xxy=-yxx=-xyx
Others 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy
zxx zxx=zyy
zzz

ABC/1BrHfI/1/rpa-pol-x.png ABC/1BrHfI/1/rpa-pol-z.png
ABC/1BrHfI/1/rpa-pol-y.png
Properties
Static interband polarizability at (x) [Å] 5.958
Static interband polarizability at (y) [Å] 5.958
Static interband polarizability at (z) [Å] 0.433
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000

ABC/1BrHfI/1/ir-pol-x.png ABC/1BrHfI/1/ir-pol-z.png
ABC/1BrHfI/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.17
Phonons only (y) 0.17
Phonons only (z) 0.00
Total (phonons + electrons) (x) 6.12
Total (phonons + electrons) (y) 6.12
Total (phonons + electrons) (z) 0.44

ABC/1BrHfI/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 104.5 2
Mode 3 140.2 1
Mode 4 153.1 2
Mode 5 210.9 1

ABC/1BrHfI/1/absx.png
Property Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. 0.70
ABC/1BrHfI/1/absz.png

# Chemical symbol Charges [|e|]
0 Hf 1.24
1 Br -0.66
2 I -0.58

cij (e/Ådim-1) xx yy xy
x -0.00 -0.00 -0.00
y 0.00 0.00 0.00
z -0.00 -0.00 0.00
cclampedij (e/Ådim-1) xx yy xy
x -0.00 -0.00 -0.04
y -0.04 0.04 0.00
z -0.00 -0.00 0.00

Shift-current Shift-current
Element Relations
xxz xxz=xzx=yyz=yzy
yyy yyy=-xyx=-yxx=-xxy
Others 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy
zxx zxx=zyy
zzz
Shift-current Shift-current

Miscellaneous details
Unique ID 1BrHfI-1
Number of atoms 3
Number of species 3
Formula BrHfI
Reduced formula BrHfI
Stoichiometry ABC
Unit cell area [Å2] 11.498
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrHfI/BrHfI-836a1091409d
Old uid BrHfI-836a1091409d
Inversion symmetry No
Layer group p3m1
Layer group number 69
Structure origin janus10-19
Band gap [eV] 0.713
gap_dir 1.424
gap_dir_nosoc 1.496
Vacuum level [eV] 4.290
Fermi level [eV] 1.392
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.157
gap_dir_hse 1.918
vbm_hse 0.929
cbm_hse 2.086
Miscellaneous details
Band gap (G₀W₀) [eV] 1.612
gap_dir_gw 2.304
vbm_gw 0.470
cbm_gw 2.082
E_B 0.700
Static interband polarizability at (x) [Å] 5.958
Static interband polarizability at (y) [Å] 5.958
Static interband polarizability at (z) [Å] 0.433
Static polarizability (phonons) (x) [Å] 0.166
Static polarizability (phonons + electrons) (x) [Å] 6.124
Static polarizability (phonons) (y) [Å] 0.166
Static polarizability (phonons + electrons) (y) [Å] 6.124
Static polarizability (phonons) (z) [Å] 0.005
Static polarizability (phonons + electrons) (z) [Å] 0.438
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000
Energy [eV] -13.230
Magnetic state NM
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.089
Heat of formation [eV/atom] -0.887
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