Navigation

HEAS Data Platform · Materials Science Database

Pm3BiS2

Alexandria ALEX

Alex-ID: agm005804513 · Space group: Imma (#74)

Basic Information

Formula
Pm3BiS2
Alex-ID
agm005804513
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
360.53
ų
Cell a
8.5824
Å
Cell b
8.0157
Å
Cell c
8.0157
Å
α angle
55.11
°
β angle
57.63
°
γ angle
57.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3BiS2
Pm
6.00 · 50.0%
Bi
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3807
eV/atom
Formation energy
-1.5070
eV/atom
Corrected total energy
-70.8596
eV
Raw total energy
-68.2057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
7.9713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

PmBi PmS

Computed at

2023-08-25 03:22:22.011039

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: agm005804513).

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 agm005804513
data_agm005804513
_cell_length_a     8.58236
_cell_length_b     8.01566
_cell_length_c     8.01566
_cell_angle_alpha  55.10951
_cell_angle_beta   57.63239
_cell_angle_gamma  57.63239
_cell_volume       360.53252
_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 1.00000 0.72987 0.27013 1.00000
  Pm2 Pm 0.00000 0.27013 0.72987 1.00000
  Pm3 Pm 0.50000 0.77013 0.22987 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.50000 0.50000 0.00000 1.00000
  Pm6 Pm 0.50000 0.22987 0.77013 1.00000
  Bi1 Bi 0.15866 0.25000 0.25000 1.00000
  Bi2 Bi 0.84134 0.75000 0.75000 1.00000
  S1 S 0.27505 0.93962 0.93962 1.00000
  S2 S 0.34571 0.43962 0.43962 1.00000
  S3 S 0.65429 0.56038 0.56038 1.00000
  S4 S 0.72495 0.06038 0.06038 1.00000
Get direct link