Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.011
Heat of formation [eV/atom] -1.300
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 5.454 -3.149 0.000 Yes
2 5.453 3.148 0.000 Yes
3 0.000 -0.000 25.557 No
Lengths [Å] 6.297 6.296 25.557
Angles [°] 90.000 90.000 59.994

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Zr9Se12
Stoichiometry A3B4
Number of atoms 21
Unit cell area [Å2] 34.334
Thickness [Å] 10.599

Zr9Se12 (3Zr3Se4-1)
Heat of formation [eV/atom] -1.30
Energy above convex hull [eV/atom] 0.01
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 156.54 31.19 -0.00
yy 31.43 156.29 0.02
xy 0.03 0.09 126.76
Stiffness tensor eigenvalues
Eigenvalue 0 125.11 N/m
Eigenvalue 1 126.76 N/m
Eigenvalue 2 187.73 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.127
DOS BZ

A3B4/3Zr3Se4/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.57
1 Se -1.33
2 Se -0.92
3 Zr 1.57
4 Se -0.92
5 Se -1.33
6 Zr 1.57
7 Se -1.33
8 Se -0.92
9 Zr 1.57
10 Se -0.92
11 Se -1.33
12 Zr 1.57
13 Se -1.33
14 Se -0.92
15 Zr 1.57
16 Se -0.92
17 Se -1.33
18 Zr 1.34
19 Zr 1.34
20 Zr 1.34

Miscellaneous details
Unique ID 3Zr3Se4-1
Number of atoms 21
Number of species 2
Formula Zr9Se12
Reduced formula Zr3Se4
Stoichiometry A3B4
Unit cell area [Å2] 34.334
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Zr3Se4/Zr9Se12-d8d448eab29a
Old uid Zr9Se12-079dc8d7a4fc
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group ?
Layer group number -1
Thickness [Å] 10.599
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] 7.215
Fermi level wrt. vacuum (PBE) [eV] -5.127
Dynamically stable Unknown
Energy [eV] -135.713
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] 0.011
Heat of formation [eV/atom] -1.300