Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.384
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.651 -3.263 0.000 Yes
2 5.650 3.261 0.000 Yes
3 -0.000 0.000 24.533 No
Lengths [Å] 6.525 6.524 24.533
Angles [°] 90.000 90.000 59.998

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula Zr7Se12
Stoichiometry A7B12
Number of atoms 19
Unit cell area [Å2] 36.866
Thickness [Å] 9.550

Zr7Se12 (1Zr7Se12-1)
Heat of formation [eV/atom] -1.38
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Zr7Se12, (1Zr7Se12-1) -1.38 eV/atom
ZrSe2 (1ZrSe2-1) -1.37 eV/atom
Zr8Se12 (4Zr2Se3-1) -1.35 eV/atom
Zr9Se12 (3Zr3Se4-1) -1.30 eV/atom
Zr2Se4 (2ZrSe2-1) -1.29 eV/atom
ZrSe2 (1ZrSe2-2) -1.22 eV/atom
Zr2Se6 (2ZrSe3-1) -1.08 eV/atom
Se2Zr3 (1Se2Zr3-1) -1.07 eV/atom
ZrSe2 (1ZrSe2-3) -1.05 eV/atom
Se2Zr2 (2SeZr-1) -0.91 eV/atom
Se2Zr2 (2SeZr-2) -0.85 eV/atom
Se2Zr2 (2SeZr-3) -0.83 eV/atom
Zr2Se10 (2ZrSe5-1) -0.73 eV/atom
Se2Zr2 (2SeZr-4) -0.73 eV/atom
Se2Zr2 (2SeZr-5) -0.70 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Se2Zr -1.37 eV/atom
Se6Zr2 -1.08 eV/atom
Se12Zr24 -0.96 eV/atom
Se3 0.00 eV/atom
Zr2 0.00 eV/atom

Cij (N/m) xx yy xy
xx 125.91 24.48 0.02
yy 24.77 125.51 0.06
xy 0.02 0.06 101.43
Stiffness tensor eigenvalues
Eigenvalue 0 101.08 N/m
Eigenvalue 1 101.43 N/m
Eigenvalue 2 150.34 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.999
DOS BZ

A7B12/1Zr7Se12/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.75
1 Se -1.10
2 Se -0.95
3 Zr 1.76
4 Se -0.95
5 Se -1.10
6 Zr 1.77
7 Se -1.10
8 Se -0.95
9 Zr 1.77
10 Se -0.95
11 Se -1.10
12 Zr 1.77
13 Se -1.10
14 Se -0.95
15 Zr 1.76
16 Se -0.95
17 Se -1.10
18 Zr 1.71

Miscellaneous details
Unique ID 1Zr7Se12-1
Number of atoms 19
Number of species 2
Formula Zr7Se12
Reduced formula Zr7Se12
Stoichiometry A7B12
Unit cell area [Å2] 36.866
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Zr7Se12/Zr7Se12-e989cea02670
Old uid Zr7Se12-7824a5484610
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group ?
Layer group number -1
Thickness [Å] 9.550
Miscellaneous details
Structure origin Americo23_ic
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 6.212
Fermi level wrt. vacuum (PBE) [eV] -4.999
Dynamically stable Unknown
Energy [eV] -119.918
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] 0.000
Heat of formation [eV/atom] -1.384