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Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.237
Heat of formation [eV/atom] -2.258
Dynamically stable Yes
Basic properties
Magnetic state NM
Band gap [eV] 1.315
Band gap (HSE06) [eV] 1.849
Band gap (G₀W₀) [eV] 2.568
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 2.976 0.000 0.000 Yes
2 -1.488 2.577 0.000 Yes
3 0.000 0.000 18.959 No
Lengths [Å] 2.976 2.976 18.959
Angles [°] 90.000 90.000 120.000

Al2O2 (2AlO-1)
Heat of formation [eV/atom] -2.26
Energy above convex hull [eV/atom] 0.24
Monolayers from C2DB
Al4O6, (2Al2O3-1) -2.88 eV/atom
Al2O2, (2AlO-1) -2.26 eV/atom
Al2O2, (2AlO-2) -2.24 eV/atom
Al2O4, (2AlO2-1) -2.02 eV/atom
Al2O4, (2AlO2-2) -2.01 eV/atom
Al2O2, (2AlO-3) -1.79 eV/atom
Al2O2, (2AlO-4) -1.25 eV/atom
Al2O6, (2AlO3-1) -0.97 eV/atom
Bulk crystals from OQMD123
Al4O6 -2.99 eV/atom
Al 0.00 eV/atom
O8 0.00 eV/atom

Cij (N/m) xx yy xy
xx 176.02 66.19 -0.01
yy 66.15 175.89 -0.01
xy 0.00 0.00 112.15
Stiffness tensor eigenvalues
Eigenvalue 0 109.79 N/m
Eigenvalue 1 112.15 N/m
Eigenvalue 2 242.12 N/m

AB/2AlO/1/phonon_bs.png
Property Value
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB (eV) xx yy xy
Γ 6.94 6.94 0.00
M 1.84 7.86 -5.18
K 1.60 1.60 0.00
kVBM 1.60 1.60 0.00
xx yy xy
Band Gap 5.08 2.60 2.12
DCB (eV) xx yy xy
Γ -2.32 -2.32 0.00
M 6.68 4.20 2.13
K 6.77 6.77 0.00
kCBM 6.68 4.20 2.13

DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.39 m0
Max eff. mass 0.39 m0
DOS eff. mass 0.39 m0
Crystal coordinates [0.333, 0.333]
Warping parameter -0.000
Barrier height > 167.5 meV
Distance to barrier > 0.0242 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.25 m0
Max eff. mass 2.53 m0
DOS eff. mass 0.61 m0
Crystal coordinates [0.500, 0.000]
Warping parameter 0.025
Barrier height > 75.3 meV
Distance to barrier > 0.0242 Å-1

AB/2AlO/1/hse-bs.png
Property Value
KVP: Band gap (HSE06) [eV] 1.85
KVP: Direct band gap (HSE06) [eV] 2.10
Valence band maximum wrt. vacuum level (HSE06) -5.38 eV
Conduction band minimum wrt. vacuum level (HSE06) -3.53 eV

AB/2AlO/1/gw-bs.png
Property Value
Band gap (G₀W₀) [eV] 2.57
Direct band gap (G₀W₀) [eV] 2.77
Valence band maximum wrt. vacuum level (G₀W₀) -5.90 eV
Conduction band minimum wrt. vacuum level (G₀W₀) -3.33 eV

ZAlij ux uy uz
Px 2.22 0.00 0.00
Py 0.00 2.22 -0.00
Pz 0.00 -0.00 0.64
ZOij ux uy uz
Px -2.22 -0.00 -0.00
Py -0.00 -2.22 0.00
Pz 0.00 0.00 -0.64
ZAlij ux uy uz
Px 2.22 0.00 -0.00
Py 0.00 2.22 0.00
Pz -0.00 0.00 0.64
ZOij ux uy uz
Px -2.22 -0.00 0.00
Py -0.00 -2.22 -0.00
Pz -0.00 -0.00 -0.64

AB/2AlO/1/shg1.png
Element Relations
yyy yyy=-xxy=-yxx=-xyx
Others 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz
AB/2AlO/1/shg2.png

AB/2AlO/1/rpa-pol-x.png AB/2AlO/1/rpa-pol-z.png
AB/2AlO/1/rpa-pol-y.png
Properties
Static interband polarizability at (x) [Å] 3.589
Static interband polarizability at (y) [Å] 3.589
Static interband polarizability at (z) [Å] 0.365
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000

AB/2AlO/1/ir-pol-x.png AB/2AlO/1/ir-pol-z.png
AB/2AlO/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.47
Phonons only (y) 1.46
Phonons only (z) 0.11
Total (phonons + electrons) (x) 5.06
Total (phonons + electrons) (y) 5.05
Total (phonons + electrons) (z) 0.48

AB/2AlO/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.1 3
Mode 2 82.1 2
Mode 3 263.6 1
Mode 4 604.6 4
Mode 5 611.9 1
Mode 6 659.2 1

AB/2AlO/1/absx.png
Property Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. 0.79
AB/2AlO/1/absz.png

# Chemical symbol Charges [|e|]
0 Al 1.71
1 Al 1.75
2 O -1.73
3 O -1.73

cij (e/Ådim-1) xx yy xy
x -0.00 -0.00 0.09
y 0.11 -0.11 -0.00
z -0.00 0.00 0.00
cclampedij (e/Ådim-1) xx yy xy
x 0.00 0.00 -0.29
y -0.29 0.29 -0.00
z -0.00 -0.00 0.00

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

Miscellaneous details
Unique ID 2AlO-1
Number of atoms 4
Number of species 2
Formula Al2O2
Reduced formula AlO
Stoichiometry AB
Unit cell area [Å2] 7.671
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/AlO/Al2O2-bce0ccee4eca
Old uid Al2O2-bce0ccee4eca
Inversion symmetry No
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Band gap [eV] 1.315
gap_dir 1.528
gap_dir_nosoc 1.531
Vacuum level [eV] 3.721
Fermi level [eV] -0.624
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.849
gap_dir_hse 2.101
vbm_hse -1.657
cbm_hse 0.193
Miscellaneous details
Band gap (G₀W₀) [eV] 2.568
gap_dir_gw 2.766
vbm_gw -2.174
cbm_gw 0.394
E_B 0.787
Static interband polarizability at (x) [Å] 3.589
Static interband polarizability at (y) [Å] 3.589
Static interband polarizability at (z) [Å] 0.365
Static polarizability (phonons) (x) [Å] 1.473
Static polarizability (phonons + electrons) (x) [Å] 5.062
Static polarizability (phonons) (y) [Å] 1.461
Static polarizability (phonons + electrons) (y) [Å] 5.050
Static polarizability (phonons) (z) [Å] 0.115
Static polarizability (phonons + electrons) (z) [Å] 0.480
Plasma frequency (x) [Å0.5] 0.000
Plasma frequency (y) [Å0.5] 0.000
Energy [eV] -26.757
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] 0.237
Heat of formation [eV/atom] -2.258
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