Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
COD id of parent bulk structure | COD 5000219 |
Mono/few-layer report(s) | 10.1088/2053-1583/ab64fb |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.005 |
Heat of formation [eV/atom] | 0.005 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic state | NM |
Band gap [eV] | 1.483 |
Band gap (HSE06) [eV] | 2.019 |
Cij (N/m) | xx | yy | xy |
xx | 52.51 | 8.50 | -0.00 |
yy | 8.48 | 52.47 | 0.00 |
xy | -0.00 | -0.00 | 43.03 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 43.03 N/m |
Eigenvalue 1 | 44.00 N/m |
Eigenvalue 2 | 60.98 N/m |
Property | Value |
---|---|
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB (eV) | xx | yy | xy |
Γ | -6.38 | -6.35 | -0.00 |
M | 1.35 | 2.12 | -0.86 |
K | 1.26 | 1.26 | -0.00 |
kVBM | -6.38 | -6.35 | -0.00 |
xx | yy | xy | |
Band Gap | -0.03 | 9.89 | 0.00 |
DCB (eV) | xx | yy | xy |
Γ | -10.63 | -10.65 | 0.00 |
M | -0.26 | -6.89 | 5.83 |
K | 2.79 | 2.79 | -0.00 |
kCBM | -6.40 | 3.53 | -0.00 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.16 m0 |
Max eff. mass | 0.16 m0 |
DOS eff. mass | 0.16 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | -0.000 |
Barrier height | > 210.1 meV |
Distance to barrier | > 0.02 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.13 m0 |
Max eff. mass | 0.50 m0 |
DOS eff. mass | 0.25 m0 |
Crystal coordinates | [0.311, 0.000] |
Warping parameter | 0.010 |
Barrier height | > 96.5 meV |
Distance to barrier | > 0.0202 Å-1 |
Property | Value |
---|---|
KVP: Band gap (HSE06) [eV] | 2.02 |
KVP: Direct band gap (HSE06) [eV] | 2.45 |
Valence band maximum wrt. vacuum level (HSE06) | -5.56 eV |
Conduction band minimum wrt. vacuum level (HSE06) | -3.54 eV |
ZAsij | ux | uy | uz |
Px | -0.00 | 0.00 | 0.00 |
Py | -0.00 | -0.00 | -0.00 |
Pz | 0.00 | 0.00 | 0.00 |
ZAsij | ux | uy | uz |
Px | -0.00 | 0.00 | 0.00 |
Py | -0.00 | -0.00 | -0.00 |
Pz | 0.00 | 0.00 | 0.00 |
Properties | |
---|---|
Static interband polarizability at (x) [Å] | 4.331 |
Static interband polarizability at (y) [Å] | 4.331 |
Static interband polarizability at (z) [Å] | 0.300 |
Plasma frequency (x) [Å0.5] | 0.000 |
Plasma frequency (y) [Å0.5] | 0.000 |
Static polarizability | [Å] |
---|---|
Phonons only (x) | 0.00 |
Phonons only (y) | 0.00 |
Phonons only (z) | 0.00 |
Total (phonons + electrons) (x) | 4.33 |
Total (phonons + electrons) (y) | 4.33 |
Total (phonons + electrons) (z) | 0.30 |
Mode | Frequency (1/cm) | Degeneracy |
---|---|---|
Mode 1 | 0. | 3 |
Mode 2 | 242.5 | 2 |
Mode 3 | 310.7 | 1 |
# | Chemical symbol | Charges [|e|] |
---|---|---|
0 | As | -0.00 |
1 | As | 0.00 |
Miscellaneous details | |
---|---|
Unique ID | 2As-1 |
Number of atoms | 2 |
Number of species | 1 |
Formula | As2 |
Reduced formula | As |
Stoichiometry | A |
Unit cell area [Å2] | 11.271 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/A/As/As2-2cfe371476fd |
Magnetic state | NM |
Spin axis | z |
Old uid | As2-2cfe371476fd |
Inversion symmetry | Yes |
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Band gap [eV] | 1.483 |
gap_dir | 1.805 |
gap_dir_nosoc | 1.945 |
Vacuum level [eV] | 2.811 |
Fermi level [eV] | -1.689 |
minhessianeig | -0.000 |
Miscellaneous details | |
---|---|
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.019 |
gap_dir_hse | 2.451 |
vbm_hse | -2.745 |
cbm_hse | -0.726 |
Static interband polarizability at (x) [Å] | 4.331 |
Static interband polarizability at (y) [Å] | 4.331 |
Static interband polarizability at (z) [Å] | 0.300 |
Static polarizability (phonons) (x) [Å] | 0.000 |
Static polarizability (phonons + electrons) (x) [Å] | 4.331 |
Static polarizability (phonons) (y) [Å] | 0.000 |
Static polarizability (phonons + electrons) (y) [Å] | 4.331 |
Static polarizability (phonons) (z) [Å] | 0.000 |
Static polarizability (phonons + electrons) (z) [Å] | 0.300 |
Plasma frequency (x) [Å0.5] | 0.000 |
Plasma frequency (y) [Å0.5] | 0.000 |
Energy [eV] | -9.316 |
COD id of parent bulk structure | COD 5000219 |
Mono/few-layer report(s) | 10.1088/2053-1583/ab64fb |
Energy above convex hull [eV/atom] | 0.005 |
Heat of formation [eV/atom] | 0.005 |