Navigation

HEAS Data Platform · Materials Science Database

Ta(PSe3)2

Alexandria ALEX

Alex-ID: agm003496342 · Space group: C2/c (#15)

Basic Information

Formula
Ta(PSe3)2
Alex-ID
agm003496342
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
605.93
ų
Cell a
6.3009
Å
Cell b
10.1489
Å
Cell c
10.1489
Å
α angle
100.26
°
β angle
78.32
°
γ angle
78.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(PSe3)2
Ta
2.00 · 11.1%
P
4.00 · 22.2%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-89.5665
eV
Raw total energy
-89.5665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
5.9971
Total magnetisation
1.5968
μB

Additional Information

Prototype ID

AB2C6_1538_spg15

Decomposition

TaSe3 PSe Se

Computed at

2022-03-10 14:17:04.785194

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003496342).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003496342
data_agm003496342
_cell_length_a     6.30090
_cell_length_b     10.14895
_cell_length_c     10.14895
_cell_angle_alpha  100.26226
_cell_angle_beta   78.31980
_cell_angle_gamma  78.31980
_cell_volume       605.93320
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.25000 0.09961 0.90039 1.00000
  Ta2 Ta 0.75000 0.90039 0.09961 1.00000
  P1 P 0.26011 0.64304 0.78254 1.00000
  P2 P 0.23989 0.21746 0.35696 1.00000
  P3 P 0.73989 0.35696 0.21746 1.00000
  P4 P 0.76011 0.78254 0.64304 1.00000
  Se1 Se 0.45350 0.71129 0.59571 1.00000
  Se2 Se 0.04650 0.40429 0.28871 1.00000
  Se3 Se 0.54650 0.28871 0.40429 1.00000
  Se4 Se 0.95350 0.59571 0.71129 1.00000
  Se5 Se 0.77595 0.94351 0.33101 1.00000
  Se6 Se 0.72405 0.66899 0.05649 1.00000
  Se7 Se 0.22405 0.05649 0.66899 1.00000
  Se8 Se 0.27595 0.33101 0.94351 1.00000
  Se9 Se 0.16478 0.84498 0.95479 1.00000
  Se10 Se 0.33522 0.04521 0.15502 1.00000
  Se11 Se 0.83522 0.15502 0.04521 1.00000
  Se12 Se 0.66478 0.95479 0.84498 1.00000
Get direct link