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Pm8Bi6Pb

Alexandria ALEX

Alex-ID: agm072116087 · Space group: R-3 (#148)

Basic Information

Formula
Pm8Bi6Pb
Alex-ID
agm072116087
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
516.74
ų
Cell a
8.5175
Å
Cell b
8.5175
Å
Cell c
8.5175
Å
α angle
68.67
°
β angle
68.67
°
γ angle
68.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Bi6Pb
Pm
8.00 · 53.3%
Bi
6.00 · 40.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.7471
eV/atom
Corrected total energy
-76.2050
eV
Raw total energy
-76.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
9.6008
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Pm5(BiPb)2 Pm10(BiPb)3 PmBi

Computed at

2024-10-07 02:53:11.090421

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: agm072116087).

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 agm072116087
data_agm072116087
_cell_length_a     8.51748
_cell_length_b     8.51748
_cell_length_c     8.51748
_cell_angle_alpha  68.67019
_cell_angle_beta   68.67019
_cell_angle_gamma  68.67019
_cell_volume       516.74435
_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 0.16526 0.16526 0.16526 1.00000
  Pm2 Pm 0.83474 0.83474 0.83474 1.00000
  Pm3 Pm 0.68403 0.14535 0.40563 1.00000
  Pm4 Pm 0.14535 0.40563 0.68403 1.00000
  Pm5 Pm 0.40563 0.68403 0.14535 1.00000
  Pm6 Pm 0.31597 0.85465 0.59437 1.00000
  Pm7 Pm 0.85465 0.59437 0.31597 1.00000
  Pm8 Pm 0.59437 0.31597 0.85465 1.00000
  Bi1 Bi 0.42808 0.03375 0.80332 1.00000
  Bi2 Bi 0.03375 0.80332 0.42808 1.00000
  Bi3 Bi 0.80332 0.42808 0.03375 1.00000
  Bi4 Bi 0.57192 0.96625 0.19668 1.00000
  Bi5 Bi 0.96625 0.19668 0.57192 1.00000
  Bi6 Bi 0.19668 0.57192 0.96625 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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