Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.047
Heat of formation [eV/atom] -0.766
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 5.431 -3.105 0.000 Yes
2 5.426 3.098 0.000 Yes
3 0.000 0.000 24.374 No
Lengths [Å] 6.256 6.249 24.374
Angles [°] 90.000 90.000 59.482

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 8
Space group (bulk in AA-stacking) Cm
Point group m
Inversion symmetry No
Structure data
Formula Ta7Se12
Stoichiometry A7B12
Number of atoms 19
Unit cell area [Å2] 33.675
Thickness [Å] 9.424

Ta7Se12 (1Ta7Se12-1)
Heat of formation [eV/atom] -0.77
Energy above convex hull [eV/atom] 0.05
Monolayers from C2DB
TaSe2 (1TaSe2-1) -0.84 eV/atom
TaSe2 (1TaSe2-2) -0.81 eV/atom
Ta4Se6 (2Ta2Se3-1) -0.79 eV/atom
Ta7Se12, (1Ta7Se12-1) -0.77 eV/atom
Ta4Se12 (4TaSe3-1) -0.68 eV/atom
Ta8Se12 (4Ta2Se3-1) -0.66 eV/atom
Ta2Se6 (2TaSe3-1) -0.63 eV/atom
Ta9Se12 (3Ta3Se4-1) -0.56 eV/atom
Se2Ta4 (2SeTa2-1) -0.49 eV/atom
Se2Ta2 (2SeTa-1) -0.38 eV/atom
TaSe2 (1TaSe2-3) -0.37 eV/atom
Se2Ta2 (2SeTa-2) -0.34 eV/atom
Se2Ta2 (2SeTa-3) -0.30 eV/atom
Se2Ta2 (2SeTa-4) -0.13 eV/atom
Se2Ta2 (2SeTa-5) -0.12 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Se2Ta -0.84 eV/atom
Se12Ta4 -0.68 eV/atom
Se2Ta4 -0.46 eV/atom
Se3 0.00 eV/atom
Ta 0.00 eV/atom

Cij (N/m) xx yy xy
xx 128.29 24.64 -1.37
yy 24.13 152.18 3.62
xy -0.72 3.64 65.58
Stiffness tensor eigenvalues
Eigenvalue 0 65.35 N/m
Eigenvalue 1 113.25 N/m
Eigenvalue 2 167.45 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.912
DOS BZ

A7B12/1Ta7Se12/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ta 1.48
1 Se -0.89
2 Se -0.77
3 Ta 1.31
4 Se -0.74
5 Se -0.92
6 Ta 1.36
7 Se -0.90
8 Se -0.74
9 Ta 1.35
10 Se -0.72
11 Se -0.90
12 Ta 1.47
13 Se -0.91
14 Se -0.77
15 Ta 1.51
16 Se -0.74
17 Se -0.92
18 Ta 1.45

Miscellaneous details
Unique ID 1Ta7Se12-1
Number of atoms 19
Number of species 2
Formula Ta7Se12
Reduced formula Ta7Se12
Stoichiometry A7B12
Unit cell area [Å2] 33.675
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Ta7Se12/Ta7Se12-f7c0ef0c3d2f
Old uid Ta7Se12-9c550d85fb14
Space group (bulk in AA-stacking) Cm
Space group number (bulk in AA-stacking) 8
Point group m
Inversion symmetry No
Layer group ?
Layer group number -1
Thickness [Å] 9.424
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] 6.612
Fermi level wrt. vacuum (PBE) [eV] -4.912
Dynamically stable Unknown
Energy [eV] -125.064
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] 0.047
Heat of formation [eV/atom] -0.766