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HEAS Data Platform · Materials Science Database

Pm6Co2Bi

Alexandria ALEX

Alex-ID: agm005807978 · Space group: Immm (#71)

Basic Information

Formula
Pm6Co2Bi
Alex-ID
agm005807978
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
502.86
ų
Cell a
8.6838
Å
Cell b
8.6838
Å
Cell c
8.6838
Å
α angle
107.33
°
β angle
112.66
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Co2Bi
Pm
12.00 · 66.7%
Co
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.2348
eV/atom
Corrected total energy
-97.4908
eV
Raw total energy
-97.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
16.4644
Total magnetisation
0.4558
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Pm5CoBi2 Pm5Co2 Pm12Co6Bi

Computed at

2023-07-06 21:33:20.614110

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: agm005807978).

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 agm005807978
data_agm005807978
_cell_length_a     8.68376
_cell_length_b     8.68376
_cell_length_c     8.68376
_cell_angle_alpha  107.32513
_cell_angle_beta   112.65699
_cell_angle_gamma  108.48118
_cell_volume       502.85901
_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 0.52953 0.81591 0.71362 1.00000
  Pm2 Pm 0.47047 0.18409 0.28638 1.00000
  Pm3 Pm 0.10229 0.81591 0.28638 1.00000
  Pm4 Pm 0.89771 0.18409 0.71362 1.00000
  Pm5 Pm 0.79034 0.02278 0.23244 1.00000
  Pm6 Pm 0.20966 0.97722 0.76756 1.00000
  Pm7 Pm 0.20966 0.44210 0.23244 1.00000
  Pm8 Pm 0.79034 0.55790 0.76756 1.00000
  Pm9 Pm 0.68303 0.32320 0.00624 1.00000
  Pm10 Pm 0.31697 0.67680 0.99376 1.00000
  Pm11 Pm 0.31697 0.32320 0.64017 1.00000
  Pm12 Pm 0.68303 0.67680 0.35983 1.00000
  Co1 Co 0.50000 0.10898 0.60898 1.00000
  Co2 Co 0.50000 0.89102 0.39102 1.00000
  Co3 Co 0.64955 0.64955 1.00000 1.00000
  Co4 Co 0.35045 0.35045 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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