Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | exfoliated02-21 |
COD id of parent bulk structure | COD 1533384 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.040 |
Heat of formation [eV/atom] | 0.040 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic state | NM |
Band gap [eV] | 1.929 |
Band gap (HSE06) [eV] | 2.734 |
Cij (N/m) | xx | yy | xy |
xx | 77.37 | 7.95 | 0.09 |
yy | 7.95 | 77.32 | 0.09 |
xy | 0.00 | 0.00 | 68.81 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 68.81 N/m |
Eigenvalue 1 | 69.40 N/m |
Eigenvalue 2 | 85.29 N/m |
Property | Value |
---|---|
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB (eV) | xx | yy | xy |
Γ | -6.85 | -6.91 | 0.01 |
M | 1.11 | 3.01 | -1.81 |
K | 0.71 | 0.67 | -0.00 |
kVBM | -0.18 | 2.49 | 0.32 |
xx | yy | xy | |
Band Gap | 1.68 | -8.50 | -6.88 |
DCB (eV) | xx | yy | xy |
Γ | -12.03 | -14.39 | 0.00 |
M | 1.18 | -7.82 | 7.85 |
K | 3.15 | 3.11 | -0.00 |
kCBM | 1.51 | -6.01 | -6.56 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.84 m0 |
Max eff. mass | 3.53 m0 |
DOS eff. mass | 1.72 m0 |
Crystal coordinates | [0.159, 0.159] |
Warping parameter | -0.000 |
Barrier height | > 17.5 meV |
Distance to barrier | > 0.022 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.14 m0 |
Max eff. mass | 0.93 m0 |
DOS eff. mass | 0.35 m0 |
Crystal coordinates | [0.353, 0.000] |
Warping parameter | 0.000 |
Barrier height | > 43.8 meV |
Distance to barrier | > 0.022 Å-1 |
Property | Value |
---|---|
KVP: Band gap (HSE06) [eV] | 2.73 |
KVP: Direct band gap (HSE06) [eV] | 2.99 |
Valence band maximum wrt. vacuum level (HSE06) | -6.65 eV |
Conduction band minimum wrt. vacuum level (HSE06) | -3.91 eV |
ZPij | ux | uy | uz |
Px | -0.00 | 0.00 | -0.00 |
Py | 0.00 | -0.00 | 0.00 |
Pz | 0.00 | 0.00 | -0.00 |
ZPij | 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] | 3.644 |
Static interband polarizability at (y) [Å] | 3.644 |
Static interband polarizability at (z) [Å] | 0.280 |
Static polarizability | [Å] |
---|---|
Phonons only (x) | 0.00 |
Phonons only (y) | 0.00 |
Phonons only (z) | 0.00 |
Total (phonons + electrons) (x) | 3.64 |
Total (phonons + electrons) (y) | 3.64 |
Total (phonons + electrons) (z) | 0.28 |
# | Chemical symbol | Charges [|e|] |
---|---|---|
0 | P | -0.00 |
1 | P | 0.00 |
Miscellaneous details | |
---|---|
Unique ID | 2P-1 |
Number of atoms | 2 |
Number of species | 1 |
Formula | P2 |
Reduced formula | P |
Stoichiometry | A |
Unit cell area [Å2] | 9.345 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/1el/P2 |
Magnetic state | NM |
Spin axis | z |
Old uid | P2-6d3f01e27e31 |
Inversion symmetry | Yes |
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | exfoliated02-21 |
Band gap [eV] | 1.929 |
gap_dir | 2.108 |
gap_dir_nosoc | 2.108 |
Vacuum level [eV] | 1.496 |
Fermi level [eV] | -3.710 |
Miscellaneous details | |
---|---|
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.734 |
gap_dir_hse | 2.988 |
vbm_hse | -5.153 |
cbm_hse | -2.419 |
Static interband polarizability at (x) [Å] | 3.644 |
Static interband polarizability at (y) [Å] | 3.644 |
Static interband polarizability at (z) [Å] | 0.280 |
Static polarizability (phonons) (x) [Å] | 0.000 |
Static polarizability (phonons + electrons) (x) [Å] | 3.644 |
Static polarizability (phonons) (y) [Å] | 0.000 |
Static polarizability (phonons + electrons) (y) [Å] | 3.644 |
Static polarizability (phonons) (z) [Å] | 0.000 |
Static polarizability (phonons + electrons) (z) [Å] | 0.280 |
Energy [eV] | -10.649 |
COD id of parent bulk structure | COD 1533384 |
Energy above convex hull [eV/atom] | 0.040 |
Heat of formation [eV/atom] | 0.040 |