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BaTe(PS4)2

Alexandria ALEX

Alex-ID: agm004876014 · Space group: R-3 (#148)

Basic Information

Formula
BaTe(PS4)2
Alex-ID
agm004876014
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
290.99
ų
Cell a
6.0657
Å
Cell b
6.0657
Å
Cell c
9.7810
Å
α angle
71.94
°
β angle
71.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTe(PS4)2
Ba
1.00 · 8.3%
Te
1.00 · 8.3%
P
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.8844
eV/atom
Corrected total energy
-59.5171
eV
Raw total energy
-54.2094
eV

Electronic Structure

Indirect band gap
1.3185
eV
Direct band gap
1.3866
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

TeS2 P2S7 BaPS3 Te

Computed at

2023-01-06 17:28:07.291964

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: agm004876014).

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 agm004876014
data_agm004876014
_cell_length_a     6.06567
_cell_length_b     6.06567
_cell_length_c     9.78096
_cell_angle_alpha  71.93622
_cell_angle_beta   71.93622
_cell_angle_gamma  60.00000
_cell_volume       290.99064
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25106 0.25106 0.24683 1.00000
  P2 P 0.74894 0.74894 0.75317 1.00000
  S1 S 0.17784 0.17784 0.46647 1.00000
  S2 S 0.58457 0.30411 0.17825 1.00000
  S3 S 0.82216 0.82216 0.53353 1.00000
  S4 S 0.93306 0.58457 0.17825 1.00000
  S5 S 0.06694 0.41543 0.82175 1.00000
  S6 S 0.30411 0.93306 0.17825 1.00000
  S7 S 0.69589 0.06694 0.82175 1.00000
  S8 S 0.41543 0.69589 0.82175 1.00000
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