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Pm5Bi4S

Alexandria ALEX

Alex-ID: agm003660128 · Space group: I4/m (#87)

Basic Information

Formula
Pm5Bi4S
Alex-ID
agm003660128
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
318.41
ų
Cell a
6.3741
Å
Cell b
7.7531
Å
Cell c
7.7531
Å
α angle
80.27
°
β angle
65.73
°
γ angle
65.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Bi4S
Pm
5.00 · 50.0%
Bi
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.1763
eV/atom
Corrected total energy
-55.1678
eV
Raw total energy
-54.5044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

PmBi PmS

Computed at

2022-04-08 04:34:42.558240

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: agm003660128).

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 agm003660128
data_agm003660128
_cell_length_a     6.37412
_cell_length_b     7.75314
_cell_length_c     7.75314
_cell_angle_alpha  80.27171
_cell_angle_beta   65.72813
_cell_angle_gamma  65.72813
_cell_volume       318.41148
_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 0.90273 0.38134 0.81576 1.00000
  Pm2 Pm 0.28407 0.81576 0.61866 1.00000
  Pm3 Pm 0.71848 0.18424 0.38134 1.00000
  Pm4 Pm 0.09983 0.61866 0.18424 1.00000
  Pm5 Pm 0.49649 1.00000 0.00000 1.00000
  Bi1 Bi 0.40819 0.39625 0.78982 1.00000
  Bi2 Bi 0.80444 0.78982 0.60375 1.00000
  Bi3 Bi 0.19801 0.21018 0.39625 1.00000
  Bi4 Bi 0.59427 0.60375 0.21018 1.00000
  S1 S 0.00379 0.00000 1.00000 1.00000
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