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] -1.351
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 5.671 -3.274 0.000 Yes
2 5.671 3.274 0.000 Yes
3 0.000 -0.000 24.635 No
Lengths [Å] 6.548 6.548 24.635
Angles [°] 90.000 90.000 59.995

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 157
Space group (bulk in AA-stacking) P31m
Point group 3m
Inversion symmetry No
Structure data
Formula Zr8Se12
Stoichiometry A2B3
Number of atoms 20
Unit cell area [Å2] 37.133
Thickness [Å] 9.629

Zr8Se12 (4Zr2Se3-1)
Heat of formation [eV/atom] -1.35
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 121.02 27.89 0.01
yy 28.15 120.66 0.01
xy 0.00 0.00 92.17
Stiffness tensor eigenvalues
Eigenvalue 0 92.17 N/m
Eigenvalue 1 92.82 N/m
Eigenvalue 2 148.86 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.091
DOS BZ

A2B3/4Zr2Se3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.69
1 Se -1.20
2 Se -0.96
3 Zr 1.70
4 Se -0.94
5 Se -1.30
6 Zr 1.73
7 Se -1.20
8 Se -0.96
9 Zr 1.70
10 Se -0.93
11 Se -1.30
12 Zr 1.69
13 Se -1.20
14 Se -0.96
15 Zr 1.70
16 Se -0.94
17 Se -1.30
18 Zr 1.49
19 Zr 1.49

Miscellaneous details
Unique ID 4Zr2Se3-1
Number of atoms 20
Number of species 2
Formula Zr8Se12
Reduced formula Zr2Se3
Stoichiometry A2B3
Unit cell area [Å2] 37.133
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A2B3/Zr2Se3/Zr8Se12-41bac63cc03e
Old uid Zr8Se12-25621a773fe6
Space group (bulk in AA-stacking) P31m
Space group number (bulk in AA-stacking) 157
Point group 3m
Inversion symmetry No
Layer group ?
Layer group number -1
Thickness [Å] 9.629
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] 6.592
Fermi level wrt. vacuum (PBE) [eV] -5.091
Dynamically stable Unknown
Energy [eV] -128.032
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] -1.351