Navigation

HEAS Data Platform · Materials Science Database

TePSe

Alexandria ALEX

Alex-ID: agm002124708 · Space group: P1 (#1)

Basic Information

Formula
TePSe
Alex-ID
agm002124708
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.83
ų
Cell a
5.3205
Å
Cell b
6.4529
Å
Cell c
6.8098
Å
α angle
74.95
°
β angle
68.14
°
γ angle
77.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePSe
Te
2.00 · 33.3%
P
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
0.0907
eV/atom
Corrected total energy
-23.5402
eV
Raw total energy
-23.5402
eV

Electronic Structure

Indirect band gap
0.9341
eV
Direct band gap
1.1612
eV
DOS at Fermi level
-0.0128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6804_spg1

Decomposition

PSe Te

Computed at

2021-11-12 23:57:32.484897

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: agm002124708).

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 agm002124708
data_agm002124708
_cell_length_a     5.32046
_cell_length_b     6.45294
_cell_length_c     6.80978
_cell_angle_alpha  74.95281
_cell_angle_beta   68.14212
_cell_angle_gamma  77.80055
_cell_volume       207.82803
_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
  Te1 Te 0.74280 0.03156 0.75833 1.00000
  Te2 Te 0.87251 0.26056 0.99297 1.00000
  P1 P 0.10695 0.92810 0.18195 1.00000
  P2 P 0.16324 0.07919 0.42022 1.00000
  Se1 Se 0.82467 0.66961 0.32390 1.00000
  Se2 Se 0.38976 0.77728 0.58429 1.00000
Get direct link