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Pm6Fe2Bi

Alexandria ALEX

Alex-ID: agm005808708 · Space group: Immm (#71)

Basic Information

Formula
Pm6Fe2Bi
Alex-ID
agm005808708
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
512.06
ų
Cell a
8.7329
Å
Cell b
8.7329
Å
Cell c
8.7329
Å
α angle
107.88
°
β angle
111.70
°
γ angle
108.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Fe2Bi
Pm
12.00 · 66.7%
Fe
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.1444
eV/atom
Corrected total energy
-101.2199
eV
Raw total energy
-101.2199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
17.5819
Total magnetisation
2.8645
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Pm5Bi3 Pm Fe

Computed at

2023-07-07 01:41:30.769513

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: agm005808708).

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 agm005808708
data_agm005808708
_cell_length_a     8.73287
_cell_length_b     8.73288
_cell_length_c     8.73288
_cell_angle_alpha  107.87797
_cell_angle_beta   111.70220
_cell_angle_gamma  108.85818
_cell_volume       512.06271
_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 0.52640 0.81436 0.71204 1.00000
  Pm2 Pm 0.47360 0.18564 0.28796 1.00000
  Pm3 Pm 0.10232 0.81436 0.28796 1.00000
  Pm4 Pm 0.89768 0.18564 0.71204 1.00000
  Pm5 Pm 0.78094 0.00741 0.22647 1.00000
  Pm6 Pm 0.21906 0.99259 0.77353 1.00000
  Pm7 Pm 0.21906 0.44553 0.22647 1.00000
  Pm8 Pm 0.78094 0.55447 0.77353 1.00000
  Pm9 Pm 0.69906 0.31219 0.01125 1.00000
  Pm10 Pm 0.30094 0.68781 0.98875 1.00000
  Pm11 Pm 0.30094 0.31219 0.61313 1.00000
  Pm12 Pm 0.69906 0.68781 0.38687 1.00000
  Fe1 Fe 0.50000 0.10474 0.60474 1.00000
  Fe2 Fe 0.50000 0.89526 0.39526 1.00000
  Fe3 Fe 0.60671 0.60671 1.00000 1.00000
  Fe4 Fe 0.39329 0.39329 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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