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Structure info
Layer group p3m1
Layer group number 69
Structure origin janus10-19
Stability
Energy above convex hull [eV/atom] 0.073
Heat of formation [eV/atom] -0.877
Dynamically stable Yes
Basic properties
Magnetic state NM
Band gap [eV] 0.679
Band gap (HSE06) [eV] 1.037
Band gap (G₀W₀) [eV] 1.198
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.633 -0.000 0.000 Yes
2 -1.816 3.146 0.000 Yes
3 0.000 0.000 18.232 No
Lengths [Å] 3.633 3.633 18.232
Angles [°] 90.000 90.000 120.000

BrITi (1BrITi-1)
Heat of formation [eV/atom] -0.88
Energy above convex hull [eV/atom] 0.07
Monolayers from C2DB
Ti2Br6, (2TiBr3-1) -1.26 eV/atom
Ti2Br6, (2TiBr3-2) -1.19 eV/atom
Ti2Br6, (2TiBr3-3) -1.19 eV/atom
Ti2Br4, (2TiBr2-1) -1.18 eV/atom
TiBr2, (1TiBr2-1) -1.14 eV/atom
TiBr2, (1TiBr2-2) -1.08 eV/atom
BrITi, (1BrITi-1) -0.88 eV/atom
TiBr2, (1TiBr2-3) -0.86 eV/atom
BrITi, (1BrITi-2) -0.86 eV/atom
Ti2I6, (2TiI3-1) -0.80 eV/atom
Ti2I6, (2TiI3-2) -0.73 eV/atom
Ti2I4, (2TiI2-1) -0.72 eV/atom
TiI2, (1TiI2-1) -0.68 eV/atom
TiI2, (1TiI2-2) -0.67 eV/atom
Br2Ti2, (2BrTi-1) -0.60 eV/atom
TiI2, (1TiI2-3) -0.45 eV/atom
Br2Ti2, (2BrTi-2) -0.38 eV/atom
I2Ti2, (2ITi-1) -0.35 eV/atom
I2Ti2, (2ITi-2) -0.10 eV/atom
Bulk crystals from OQMD123
Br16Ti4 -1.24 eV/atom
Br6Ti2 -1.24 eV/atom
I12Ti4 -0.81 eV/atom
I8Ti2 -0.74 eV/atom
Br2I2 -0.08 eV/atom
Br4 0.00 eV/atom
I4 0.00 eV/atom
Ti3 0.00 eV/atom

Cij (N/m) xx yy xy
xx 65.99 13.20 0.00
yy 13.09 66.14 -0.00
xy 0.00 0.00 53.42
Stiffness tensor eigenvalues
Eigenvalue 0 52.92 N/m
Eigenvalue 1 53.42 N/m
Eigenvalue 2 79.21 N/m

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

DVB (eV) xx yy xy
Γ 0.73 0.71 0.00
M -0.60 0.46 -0.87
K -2.07 -2.06 0.00
kVBM -2.07 -2.06 0.00
xx yy xy
Band Gap 0.58 0.84 -0.30
DCB (eV) xx yy xy
Γ -3.05 -3.06 0.00
M -4.80 -4.34 -0.40
K -4.64 -4.62 0.00
kCBM -1.49 -1.23 -0.30

DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.59 m0
Max eff. mass 0.59 m0
DOS eff. mass 0.59 m0
Crystal coordinates [0.333, 0.333]
Warping parameter -0.000
Barrier height > 138.6 meV
Distance to barrier > 0.0265 Å-1
CBM
Property (CBM) Value
Min eff. mass 1.20 m0
Max eff. mass 1.56 m0
DOS eff. mass 1.37 m0
Crystal coordinates [0.142, 0.142]
Warping parameter 0.001
Barrier height > 50.3 meV
Distance to barrier > 0.0266 Å-1

ABC/1BrITi/1/hse-bs.png
Property Value
KVP: Band gap (HSE06) [eV] 1.04
KVP: Direct band gap (HSE06) [eV] 1.04
Valence band maximum wrt. vacuum level (HSE06) -3.41 eV
Conduction band minimum wrt. vacuum level (HSE06) -2.38 eV

ABC/1BrITi/1/gw-bs.png
Property Value
Band gap (G₀W₀) [eV] 1.20
Direct band gap (G₀W₀) [eV] 1.21
Valence band maximum wrt. vacuum level (G₀W₀) -3.74 eV
Conduction band minimum wrt. vacuum level (G₀W₀) -2.54 eV

ZTiij ux uy uz
Px 0.00 -0.00 0.00
Py -0.00 -0.00 -0.00
Pz -0.00 0.00 0.21
ZIij ux uy uz
Px 0.28 0.00 -0.00
Py 0.00 0.28 0.00
Pz 0.00 -0.00 -0.07
ZBrij ux uy uz
Px -0.28 0.00 0.00
Py 0.00 -0.28 -0.00
Pz -0.00 0.00 -0.14

ABC/1BrITi/1/shg1.png ABC/1BrITi/1/shg3.png ABC/1BrITi/1/shg5.png
ABC/1BrITi/1/shg2.png ABC/1BrITi/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/1BrITi/1/rpa-pol-x.png ABC/1BrITi/1/rpa-pol-z.png
ABC/1BrITi/1/rpa-pol-y.png
Properties
Static interband polarizability at (x) [Å] 8.876
Static interband polarizability at (y) [Å] 8.876
Static interband polarizability at (z) [Å] 0.413
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000

ABC/1BrITi/1/ir-pol-x.png ABC/1BrITi/1/ir-pol-z.png
ABC/1BrITi/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.06
Phonons only (y) 0.06
Phonons only (z) 0.01
Total (phonons + electrons) (x) 8.93
Total (phonons + electrons) (y) 8.93
Total (phonons + electrons) (z) 0.42

ABC/1BrITi/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 99.6 2
Mode 3 154.7 1
Mode 4 231.2 2
Mode 5 297.4 1

ABC/1BrITi/1/absx.png
Property Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. 0.50
ABC/1BrITi/1/absz.png

# Chemical symbol Charges [|e|]
0 Ti 1.23
1 Br -0.66
2 I -0.57

cij (e/Ådim-1) xx yy xy
x 0.00 0.00 -0.08
y -0.08 0.08 0.00
z -0.00 -0.00 0.00
cclampedij (e/Ådim-1) xx yy xy
x 0.00 0.00 -0.07
y -0.07 0.07 -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 1BrITi-1
Number of atoms 3
Number of species 3
Formula BrITi
Reduced formula BrITi
Stoichiometry ABC
Unit cell area [Å2] 11.429
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/ABC/BrITi/BrITi-233dbbf8f473
Old uid BrITi-233dbbf8f473
Inversion symmetry No
Layer group p3m1
Layer group number 69
Structure origin janus10-19
Band gap [eV] 0.679
gap_dir 0.753
gap_dir_nosoc 0.803
Vacuum level [eV] 3.908
Fermi level [eV] 0.479
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.037
gap_dir_hse 1.037
vbm_hse 0.494
cbm_hse 1.531
Miscellaneous details
Band gap (G₀W₀) [eV] 1.198
gap_dir_gw 1.209
vbm_gw 0.171
cbm_gw 1.369
E_B 0.498
Static interband polarizability at (x) [Å] 8.876
Static interband polarizability at (y) [Å] 8.876
Static interband polarizability at (z) [Å] 0.413
Static polarizability (phonons) (x) [Å] 0.058
Static polarizability (phonons + electrons) (x) [Å] 8.934
Static polarizability (phonons) (y) [Å] 0.058
Static polarizability (phonons + electrons) (y) [Å] 8.935
Static polarizability (phonons) (z) [Å] 0.005
Static polarizability (phonons + electrons) (z) [Å] 0.418
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000
Energy [eV] -12.382
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] 0.073
Heat of formation [eV/atom] -0.877
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