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TeHSe

Alexandria ALEX

Alex-ID: agm005652971 · Space group: P-1 (#2)

Basic Information

Formula
TeHSe
Alex-ID
agm005652971
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.44
ų
Cell a
7.8136
Å
Cell b
9.8854
Å
Cell c
4.7980
Å
α angle
123.63
°
β angle
67.45
°
γ angle
69.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeHSe
Te
2.00 · 33.3%
H
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-19.6328
eV
Raw total energy
-19.6328
eV

Electronic Structure

Indirect band gap
0.3587
eV
Direct band gap
0.5201
eV
DOS at Fermi level
0.0343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10914_spg2

Decomposition

H2Se Te TeSe

Computed at

2023-06-17 16:42:23.391750

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: agm005652971).

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 agm005652971
data_agm005652971
_cell_length_a     7.81356
_cell_length_b     9.88542
_cell_length_c     4.79795
_cell_angle_alpha  123.63155
_cell_angle_beta   67.44790
_cell_angle_gamma  69.68345
_cell_volume       195.43566
_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 0.27305 0.75649 0.42247 1.00000
  Te2 Te 0.72695 0.24351 0.57753 1.00000
  H1 H 0.45391 0.79436 0.89665 1.00000
  H2 H 0.54609 0.20564 0.10335 1.00000
  Se1 Se 0.53070 0.81459 0.59053 1.00000
  Se2 Se 0.46930 0.18541 0.40947 1.00000
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