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Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
COD id of parent bulk structure COD 7203815
Stability
Energy above convex hull [eV/atom] 0.074
Heat of formation [eV/atom] 0.074
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.983
Band gap (HSE06) [eV] 1.406
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.110 -0.000 0.000 Yes
2 -2.055 3.564 0.000 Yes
3 0.000 0.000 16.746 No
Lengths [Å] 4.110 4.114 16.746
Angles [°] 90.000 90.000 119.969

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Sb2
Stoichiometry A
Number of atoms 2
Unit cell area [Å2] 14.646
Thickness [Å] 1.635

Sb2 (2Sb-1)
Heat of formation [eV/atom] 0.07
Energy above convex hull [eV/atom] 0.07
Monolayers from C2DB
Sb2, (2Sb-1) 0.07 eV/atom
Sb4 (4Sb-1) 0.09 eV/atom
Bulk crystals from OQMD123
Sb2 0.00 eV/atom

A/2Sb/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -6.18 -5.96 0.00
X 1.00 1.03 0.01
A1 1.01 1.01 -0.01
Y 0.67 -0.76 1.26
kVBM -6.18 -5.96 0.00
xx yy xy
Band gap [eV] 7.17 2.86 -3.61
DCB [eV] xx yy xy
Γ -8.51 -8.61 0.00
X 2.67 2.64 0.01
A1 2.68 2.64 -0.01
Y -0.46 -5.80 4.71
kCBM 0.99 -3.10 -3.61

Cij (N/m) xx yy xy
xx 32.61 6.23 -0.00
yy 6.00 32.52 0.00
xy 0.00 -0.00 25.82
Stiffness tensor eigenvalues
Eigenvalue 0 25.82 N/m
Eigenvalue 1 26.45 N/m
Eigenvalue 2 38.68 N/m

DOS BZ

Details
Band gap (HSE06) [eV] 1.406
Direct band gap (HSE06) [eV] 1.759
Valence band maximum wrt. vacuum level (HSE06) [eV] -2.072
Conduction band minimum vs. vacuum (HSE06) [eV] -0.665

VBM
Property (VBM) Value
Min eff. mass 0.12 m0
Max eff. mass 0.13 m0
DOS eff. mass 0.13 m0
Crystal coordinates [-0.000, 0.000]
Warping parameter -0.000
Barrier height > 242.7 meV
Distance to barrier > 0.0176 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.05 m0
Max eff. mass 0.38 m0
DOS eff. mass 0.14 m0
Crystal coordinates [0.305, -0.000]
Warping parameter 0.001
Barrier height > 86.6 meV
Distance to barrier > 0.0181 Å-1

ZSbij ux uy uz
Px -0.00 0.00 -0.00
Py -0.00 0.00 -0.00
Pz 0.00 -0.00 -0.00
ZSbij ux uy uz
Px -0.00 0.00 0.00
Py 0.00 0.00 -0.00
Pz 0.00 -0.00 -0.00

Atom No. Chemical symbol Charges [|e|]
0 Sb 0.00
1 Sb -0.00

A/2Sb/1/rpa-pol-x.png A/2Sb/1/rpa-pol-z.png
A/2Sb/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 5.222
Interband polarizability (y) [Å] 5.171
Interband polarizability (z) [Å] 0.340
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

A/2Sb/1/ir-pol-x.png A/2Sb/1/ir-pol-z.png
A/2Sb/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.00
Phonons only (y) 0.00
Phonons only (z) 0.00
Total (phonons + electrons) (x) 5.22
Total (phonons + electrons) (y) 5.17
Total (phonons + electrons) (z) 0.34

Miscellaneous details
Unique ID 2Sb-1
Number of atoms 2
Number of species 1
Formula Sb2
Reduced formula Sb
Stoichiometry A
Unit cell area [Å2] 14.646
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/A/Sb/Sb2-63094a4b50b5
Old uid Sb2-63094a4b50b5
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 1.635
Structure origin original03-18
Band gap [eV] 0.983
gap_dir 1.213
gap_dir_nosoc 1.583
Vacuum level [eV] 2.729
Fermi level [eV] -1.338
minhessianeig -0.000
Miscellaneous details
Dynamically stable Yes
Band gap (HSE06) [eV] 1.406
Direct band gap (HSE06) [eV] 1.759
Valence band maximum wrt. vacuum level (HSE06) [eV] -2.072
Conduction band minimum vs. vacuum (HSE06) [eV] -0.665
Interband polarizability (x) [Å] 5.222
Interband polarizability (y) [Å] 5.171
Interband polarizability (z) [Å] 0.340
Static polarizability (phonons) (x) [Å] 0.000
Static polarizability (phonons + electrons) (x) [Å] 5.222
Static polarizability (phonons) (y) [Å] 0.000
Static polarizability (phonons + electrons) (y) [Å] 5.171
Static polarizability (phonons) (z) [Å] 0.000
Static polarizability (phonons + electrons) (z) [Å] 0.340
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -8.663
COD id of parent bulk structure COD 7203815
Magnetic No
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] 0.074
Heat of formation [eV/atom] 0.074