Navigation

HEAS Data Platform · Materials Science Database

Pa3TeSe2

Alexandria ALEX

Alex-ID: agm005765337 · Space group: Imma (#74)

Basic Information

Formula
Pa3TeSe2
Alex-ID
agm005765337
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
348.74
ų
Cell a
9.1540
Å
Cell b
7.8799
Å
Cell c
7.8799
Å
α angle
53.93
°
β angle
54.53
°
γ angle
54.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3TeSe2
Pa
6.00 · 50.0%
Te
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3849
eV/atom
Formation energy
-0.6414
eV/atom
Corrected total energy
-84.9345
eV
Raw total energy
-84.9345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
29.2263
Total magnetisation
6.4336
μB

Additional Information

Prototype ID

AB2C3_1011_spg74

Decomposition

Pa2Te2Se Pa7Te PaSe

Computed at

2023-08-24 21:50:14.754453

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: agm005765337).

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 agm005765337
data_agm005765337
_cell_length_a     9.15399
_cell_length_b     7.87990
_cell_length_c     7.87990
_cell_angle_alpha  53.93170
_cell_angle_beta   54.53091
_cell_angle_gamma  54.53092
_cell_volume       348.73506
_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
  Pa1 Pa 0.00000 0.73809 0.26190 1.00000
  Pa2 Pa 1.00000 0.26190 0.73809 1.00000
  Pa3 Pa 0.50000 0.76196 0.23804 1.00000
  Pa4 Pa 0.50000 0.00000 0.50000 1.00000
  Pa5 Pa 0.50000 0.50000 0.00000 1.00000
  Pa6 Pa 0.50000 0.23804 0.76196 1.00000
  Te1 Te 0.20475 0.25000 0.25000 1.00000
  Te2 Te 0.79525 0.75000 0.75000 1.00000
  Se1 Se 0.26420 0.97471 0.97471 1.00000
  Se2 Se 0.28614 0.47489 0.47489 1.00000
  Se3 Se 0.71386 0.52511 0.52511 1.00000
  Se4 Se 0.73580 0.02529 0.02529 1.00000
Get direct link