Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin exfoliated02-21
ICSD id of parent bulk structure ICSD 651965
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.680
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.005
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.519 0.000 0.000 Yes
2 -0.000 12.267 0.000 Yes
3 -0.000 -0.000 36.862 No
Lengths [Å] 3.519 12.267 36.862
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 15
Layer group p2_1/m11
Space group number (bulk in AA-stacking) 11
Space group (bulk in AA-stacking) P2_1/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ta4Se12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 43.166
Thickness [Å] 6.994

Ta4Se12 (4TaSe3-1)
Heat of formation [eV/atom] -0.68
Energy above convex hull [eV/atom] 0.00
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

AB3/4TaSe3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 109.56 20.31 0.00
yy 19.74 105.57 -0.00
xy 0.00 0.00 71.94
Stiffness tensor eigenvalues
Eigenvalue 0 71.94 N/m
Eigenvalue 1 87.44 N/m
Eigenvalue 2 127.68 N/m

DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Ta 1.66
1 Ta 1.68
2 Se -0.59
3 Se -0.65
4 Se -0.50
5 Se -0.53
6 Se -0.34
7 Se -0.73
8 Ta 1.66
9 Ta 1.68
10 Se -0.59
11 Se -0.65
12 Se -0.50
13 Se -0.53
14 Se -0.34
15 Se -0.73

Miscellaneous details
Unique ID 4TaSe3-1
Number of atoms 16
Number of species 2
Formula Ta4Se12
Reduced formula TaSe3
Stoichiometry AB3
Unit cell area [Å2] 43.166
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Ta4Se12
Old uid Ta4Se12-fafd187d073e
Space group (bulk in AA-stacking) P2_1/m
Space group number (bulk in AA-stacking) 11
Point group 2/m
Inversion symmetry Yes
Layer group number 15
Layer group p2_1/m11
2D Bravais type Rectangular (op)
Thickness [Å] 6.994
Structure origin exfoliated02-21
Miscellaneous details
Band gap [eV] 0.005
gap_dir 0.118
gap_dir_nosoc 0.000
Vacuum level [eV] 2.754
Fermi level [eV] -2.267
minhessianeig -0.000
Dynamically stable Yes
Plasma frequency (x) [eV Å0.5] 1.790
Plasma frequency (y) [eV Å0.5] 3.036
Energy [eV] -91.935
ICSD id of parent bulk structure ICSD 651965
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] 0.000
Heat of formation [eV/atom] -0.680