Structure info | |
---|---|
Layer group | c2/m11 |
Layer group number | 18 |
Structure origin | Lyngby22_LDP |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.073 |
Heat of formation [eV/atom] | -0.619 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Out-of-plane dipole [e Å/unit cell] | -0.001 |
Band gap (PBE) [eV] | 1.701 |
Band gap (HSE) [eV] | 2.385 |
Symmetries | |
---|---|
2D Bravais type | Centered rectangular (oc) |
Layer group number | 18 |
Layer group | c2/m11 |
Space group number (bulk in AA-stacking) | 12 |
Space group (bulk in AA-stacking) | C2/m |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Pb2I4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 48.860 |
Thickness [Å] | 4.237 |
Pb2I4 (2PbI2-2) | |
---|---|
Heat of formation [eV/atom] | -0.62 |
Energy above convex hull [eV/atom] | 0.07 |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB [eV] | xx | yy | xy |
Γ | -1.18 | -0.08 | 1.06 |
X | -0.88 | -1.16 | -0.10 |
A1 | -0.96 | 0.04 | 0.75 |
Y | -0.93 | -1.54 | 0.08 |
kVBM | -0.95 | -0.31 | 0.19 |
xx | yy | xy | |
Band gap [eV] | -0.08 | -0.19 | -0.37 |
DCB [eV] | xx | yy | xy |
Γ | -2.03 | 0.80 | 1.48 |
X | -0.91 | -0.53 | -0.10 |
A1 | -1.63 | 1.40 | 1.59 |
Y | -0.92 | 0.65 | 0.54 |
kCBM | -1.03 | -0.50 | -0.18 |
Cij (N/m) | xx | yy | xy |
xx | 8.07 | 5.58 | 1.21 |
yy | 6.29 | 7.48 | 2.22 |
xy | 1.39 | 0.19 | 3.47 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 2.53 N/m |
Eigenvalue 1 | 2.53 N/m |
Eigenvalue 2 | 13.96 N/m |
Properties [eV] | |
---|---|
Band gap | 1.701 |
Direct band gap | 1.771 |
VBM wrt. vacuum | -5.959 |
CBM wrt. vacuum | -4.258 |
Vacuum level shift | -0.004 |
Properties [eV] | |
---|---|
Band gap | 2.385 |
Direct band gap | 2.459 |
VBM wrt. vacuum | -6.411 |
CBM wrt. vacuum | -4.026 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.42 m0 |
Max eff. mass | 1.77 m0 |
DOS eff. mass | 0.86 m0 |
Crystal coordinates | [-0.271, -0.271] |
Warping parameter | -0.002 |
Barrier height | > 15.5 meV |
Distance to barrier | > 0.0145 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.31 m0 |
Max eff. mass | 2.01 m0 |
DOS eff. mass | 0.80 m0 |
Crystal coordinates | [-0.192, -0.207] |
Warping parameter | 0.040 |
Barrier height | > 15.5 meV |
Distance to barrier | > 0.0145 Å-1 |
ZPbij | ux | uy | uz |
Px | 3.59 | 0.01 | 0.16 |
Py | 0.01 | 3.61 | -0.10 |
Pz | 0.10 | -0.06 | 0.57 |
ZIij | ux | uy | uz |
Px | -2.07 | -0.87 | -0.44 |
Py | -0.87 | -3.04 | 0.26 |
Pz | -0.09 | 0.05 | -0.15 |
ZIij | ux | uy | uz |
Px | -1.52 | 0.86 | 0.28 |
Py | 0.86 | -0.57 | -0.16 |
Pz | -0.01 | 0.01 | -0.42 |
ZIij | ux | uy | uz |
Px | -2.07 | -0.88 | -0.44 |
Py | -0.88 | -3.05 | 0.26 |
Pz | -0.09 | 0.05 | -0.15 |
ZIij | ux | uy | uz |
Px | -1.53 | 0.86 | 0.28 |
Py | 0.86 | -0.57 | -0.16 |
Pz | -0.01 | 0.01 | -0.41 |
ZPbij | ux | uy | uz |
Px | 3.60 | 0.02 | 0.16 |
Py | 0.02 | 3.62 | -0.09 |
Pz | 0.10 | -0.06 | 0.56 |
Miscellaneous details | |
---|---|
Unique ID | 2PbI2-2 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Pb2I4 |
Reduced formula | PbI2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 48.860 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/PbI2/Pb2I4-9a28942c2dcc |
Old uid | Pb2I4-a09645eda3b3 |
Space group (bulk in AA-stacking) | C2/m |
Space group number (bulk in AA-stacking) | 12 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 18 |
Layer group | c2/m11 |
2D Bravais type | Centered rectangular (oc) |
Thickness [Å] | 4.237 |
Structure origin | Lyngby22_LDP |
Band gap [eV] | 1.701 |
Direct band gap [eV] | 1.771 |
gap_dir_nosoc | 2.524 |
Miscellaneous details | |
---|---|
Vacuum level [eV] | 1.346 |
Fermi level wrt. vacuum [eV] | -5.109 |
VBM wrt. vacuum [eV] | -5.959 |
CBM wrt. vacuum [eV] | -4.258 |
Vacuum level shift [eV] | -0.004 |
Out-of-plane dipole [e Å/unit cell] | -0.001 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap [eV] | 2.385 |
Direct band gap [eV] | 2.459 |
Fermi level wrt. vacuum [eV] | -5.219 |
VBM wrt. vacuum [eV] | -6.411 |
CBM wrt. vacuum [eV] | -4.026 |
Energy [eV] | -17.145 |
Magnetic | No |
Total magnetic moment [μB] | 0.000 |
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] | -0.619 |