| Structure info | |
|---|---|
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.174 |
| Heat of formation [eV/atom] | -0.928 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.524 |
| Band gap (HSE06) [eV] | 3.813 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 79 |
| Layer group | p-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Space group (bulk in AA-stacking) | P-62m |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ga2Cl6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 36.254 |
| Thickness [Å] | 3.063 |
| Ga2Cl6 (2GaCl3-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.93 |
| Energy above convex hull [eV/atom] | 0.17 |
| Minimum eigenvalue of Hessian [eV/Ų] | -1.02 |
| Cij (N/m) | xx | yy | xy |
| xx | 22.50 | -4.94 | 0.00 |
| yy | -4.81 | 22.75 | 0.00 |
| xy | 0.00 | 0.00 | 28.44 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 17.75 N/m |
| Eigenvalue 1 | 27.50 N/m |
| Eigenvalue 2 | 28.44 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.524 |
| Direct band gap (PBE) | 2.562 |
| Valence band maximum wrt. vacuum (PBE) | -7.688 |
| Conduction band minimum wrt. vacuum (PBE) | -5.164 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.813 |
| Direct band gap (HSE06) | 3.813 |
| Valence band maximum wrt. vacuum (HSE06) | -8.646 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.833 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.05 m0 |
| Max eff. mass | 3.27 m0 |
| DOS eff. mass | 1.85 m0 |
| Crystal coordinates | [0.152, -0.000] |
| Warping parameter | -0.001 |
| Barrier height | > 3.8 meV |
| Distance to barrier | > 0.0115 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.88 m0 |
| Max eff. mass | 0.88 m0 |
| DOS eff. mass | 0.88 m0 |
| Crystal coordinates | [-0.000, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 21.1 meV |
| Distance to barrier | > 0.0112 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ga | 1.53 |
| 1 | Ga | 1.53 |
| 2 | Cl | -0.51 |
| 3 | Cl | -0.51 |
| 4 | Cl | -0.51 |
| 5 | Cl | -0.51 |
| 6 | Cl | -0.51 |
| 7 | Cl | -0.51 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.092 |
| Interband polarizability (y) [Å] | 1.092 |
| Interband polarizability (z) [Å] | 0.309 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Element | Relations |
|---|---|
| xxx | xxx=-xyy=-yxy=-yyx |
| Others | 0=yyy=xxz=xxy=xyz=xzx=xzy=xzz=yxx=yxz=xyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Miscellaneous details | |
|---|---|
| Unique ID | 2GaCl3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Ga2Cl6 |
| Reduced formula | GaCl3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 36.254 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/GaCl3/Ga2Cl6-c306553fa81a |
| Old uid | Ga2Cl6-c306553fa81a |
| Space group (bulk in AA-stacking) | P-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 79 |
| Layer group | p-62m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.063 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 2.524 |
| Direct band gap (PBE) [eV] | 2.562 |
| gap_dir_nosoc | 2.569 |
| Vacuum level [eV] | 2.569 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -6.426 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -7.688 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.164 |
| minhessianeig | -1.016 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 3.813 |
| Direct band gap (HSE06) [eV] | 3.813 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.740 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -8.646 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.833 |
| Interband polarizability (x) [Å] | 1.092 |
| Interband polarizability (y) [Å] | 1.092 |
| Interband polarizability (z) [Å] | 0.309 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -23.942 |
| 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] | 0.174 |
| Heat of formation [eV/atom] | -0.928 |
