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Pa3TeSe5

Alexandria ALEX

Alex-ID: agm003563770 · Space group: C2/m (#12)

Basic Information

Formula
Pa3TeSe5
Alex-ID
agm003563770
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
594.43
ų
Cell a
8.0693
Å
Cell b
8.0693
Å
Cell c
10.6351
Å
α angle
69.67
°
β angle
69.67
°
γ angle
71.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3TeSe5
Pa
6.00 · 33.3%
Te
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
-1.1077
eV/atom
Corrected total energy
-118.1204
eV
Raw total energy
-118.1204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
27.6989
Total magnetisation
2.4747
μB

Additional Information

Prototype ID

AB3C5_191_spg12

Decomposition

PaSe2 PaTeSe

Computed at

2022-03-25 07:18:46.659190

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: agm003563770).

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 agm003563770
data_agm003563770
_cell_length_a     8.06933
_cell_length_b     8.06933
_cell_length_c     10.63510
_cell_angle_alpha  69.67056
_cell_angle_beta   69.67056
_cell_angle_gamma  71.86265
_cell_volume       594.43361
_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 0.66953 0.66953 0.83567 1.00000
  Pa2 Pa 0.64115 0.64115 0.32909 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Pa5 Pa 0.33047 0.33047 0.16433 1.00000
  Pa6 Pa 0.35885 0.35885 0.67091 1.00000
  Te1 Te 0.12095 0.12095 0.68529 1.00000
  Te2 Te 0.87905 0.87905 0.31471 1.00000
  Se1 Se 0.96034 0.35694 0.32268 1.00000
  Se2 Se 0.30252 0.69748 0.00000 1.00000
  Se3 Se 0.76927 0.76927 0.03237 1.00000
  Se4 Se 0.41140 0.41140 0.38010 1.00000
  Se5 Se 0.58860 0.58860 0.61990 1.00000
  Se6 Se 0.23073 0.23073 0.96763 1.00000
  Se7 Se 0.35694 0.96034 0.32268 1.00000
  Se8 Se 0.69748 0.30252 0.00000 1.00000
  Se9 Se 0.03966 0.64306 0.67732 1.00000
  Se10 Se 0.64306 0.03966 0.67732 1.00000
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