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Pm5Bi4Te

Alexandria ALEX

Alex-ID: agm064324722 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm5Bi4Te
Alex-ID
agm064324722
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
334.36
ų
Cell a
16.4340
Å
Cell b
16.4340
Å
Cell c
16.4340
Å
α angle
164.07
°
β angle
164.07
°
γ angle
22.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Bi4Te
Pm
5.00 · 50.0%
Bi
4.00 · 40.0%
Te
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.0499
eV/atom
Corrected total energy
-52.9173
eV
Raw total energy
-52.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Pm6Bi5Te Pm4Bi3Te

Computed at

2025-02-26 05:38:04

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: agm064324722).

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 agm064324722
data_agm064324722
_cell_length_a     16.43402
_cell_length_b     16.43402
_cell_length_c     16.43402
_cell_angle_alpha  164.06825
_cell_angle_beta   164.06825
_cell_angle_gamma  22.60470
_cell_volume       334.35532
_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
  Pm1 Pm 0.10036 0.10036 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.89964 0.89964 0.00000 1.00000
  Pm4 Pm 0.29979 0.29979 0.00000 1.00000
  Pm5 Pm 0.70021 0.70021 0.00000 1.00000
  Bi1 Bi 0.40080 0.40080 0.00000 1.00000
  Bi2 Bi 0.80029 0.80029 0.00000 1.00000
  Bi3 Bi 0.19971 0.19971 0.00000 1.00000
  Bi4 Bi 0.59920 0.59920 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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