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TePSe

Alexandria ALEX

Alex-ID: agm002124697 · Space group: Cm (#8)

Basic Information

Formula
TePSe
Alex-ID
agm002124697
Elements
3
Sites
3
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.18
ų
Cell a
3.3154
Å
Cell b
4.0588
Å
Cell c
6.4521
Å
α angle
86.24
°
β angle
89.21
°
γ angle
66.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePSe
Te
1.00 · 33.3%
P
1.00 · 33.3%
Se
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
0.0984
eV/atom
Corrected total energy
-11.7469
eV
Raw total energy
-11.7469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_366_spg3

Decomposition

PSe Te

Computed at

2021-11-13 00:01:40.475768

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: agm002124697).

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 agm002124697
data_agm002124697
_cell_length_a     3.31539
_cell_length_b     4.05879
_cell_length_c     6.45212
_cell_angle_alpha  86.24005
_cell_angle_beta   89.21260
_cell_angle_gamma  66.06157
_cell_volume       79.17581
_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 0.92611 0.93186 0.17508 1.00000
  P1 P 0.17993 0.40997 0.46489 1.00000
  Se1 Se 0.58906 0.58023 0.69479 1.00000
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