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Pa5BiTe5

Alexandria ALEX

Alex-ID: agm003673676 · Space group: C2/m (#12)

Basic Information

Formula
Pa5BiTe5
Alex-ID
agm003673676
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.08
ų
Cell a
6.1292
Å
Cell b
7.5125
Å
Cell c
8.5225
Å
α angle
106.23
°
β angle
90.00
°
γ angle
114.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5BiTe5
Pa
5.00 · 45.5%
Bi
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.5752
eV/atom
Corrected total energy
-73.4105
eV
Raw total energy
-73.4105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
23.3662
Total magnetisation
3.0180
μB

Additional Information

Prototype ID

AB5C5_31_spg12

Decomposition

Pa7Bi PaBiTe PaTe2

Computed at

2022-04-09 18:31:17.389798

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: agm003673676).

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 agm003673676
data_agm003673676
_cell_length_a     6.12924
_cell_length_b     7.51249
_cell_length_c     8.52248
_cell_angle_alpha  106.23394
_cell_angle_beta   90.00000
_cell_angle_gamma  114.07531
_cell_volume       341.07895
_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 0.82061 0.64121 0.16501 1.00000
  Pa2 Pa 0.82905 0.65810 0.65948 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.17095 0.34190 0.34052 1.00000
  Pa5 Pa 0.17939 0.35879 0.83499 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.65062 0.30124 0.34485 1.00000
  Te2 Te 0.65509 0.31018 0.81085 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.34491 0.68982 0.18915 1.00000
  Te5 Te 0.34938 0.69876 0.65515 1.00000
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