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Pm3Bi2Sb

Alexandria ALEX

Alex-ID: agm005656020 · Space group: Immm (#71)

Basic Information

Formula
Pm3Bi2Sb
Alex-ID
agm005656020
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.65
ų
Cell a
4.5503
Å
Cell b
6.4283
Å
Cell c
7.8801
Å
α angle
114.07
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Bi2Sb
Pm
3.00 · 50.0%
Bi
2.00 · 33.3%
Sb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.0223
eV/atom
Corrected total energy
-32.2700
eV
Raw total energy
-32.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
1.2607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Pm4BiSb3 Pm4Bi3Sb

Computed at

2023-08-24 17:37:39.362954

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: agm005656020).

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 agm005656020
data_agm005656020
_cell_length_a     4.55025
_cell_length_b     6.42826
_cell_length_c     7.88006
_cell_angle_alpha  114.07179
_cell_angle_beta   106.78130
_cell_angle_gamma  90.00000
_cell_volume       199.64953
_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 0.83709 0.33709 0.17418 1.00000
  Pm2 Pm 0.16291 0.66291 0.82582 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.83210 0.83210 0.16421 1.00000
  Bi2 Bi 0.16790 0.16790 0.83579 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
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