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Pm8GeBi6

Alexandria ALEX

Alex-ID: agm072175773 · Space group: R-3 (#148)

Basic Information

Formula
Pm8GeBi6
Alex-ID
agm072175773
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
503.14
ų
Cell a
8.4463
Å
Cell b
8.4463
Å
Cell c
8.4463
Å
α angle
68.58
°
β angle
68.58
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8GeBi6
Pm
8.00 · 53.3%
Ge
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-0.8251
eV/atom
Corrected total energy
-78.2848
eV
Raw total energy
-78.2848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
10.2847
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Pm5(GeBi)2 Pm5Bi3 PmBi

Computed at

2024-10-06 08:00:01.335612

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: agm072175773).

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 agm072175773
data_agm072175773
_cell_length_a     8.44625
_cell_length_b     8.44625
_cell_length_c     8.44625
_cell_angle_alpha  68.57781
_cell_angle_beta   68.57781
_cell_angle_gamma  68.57781
_cell_volume       503.13704
_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 0.33534 0.33534 0.33534 1.00000
  Pm2 Pm 0.66466 0.66466 0.66466 1.00000
  Pm3 Pm 0.82532 0.08946 0.33941 1.00000
  Pm4 Pm 0.33941 0.82532 0.08946 1.00000
  Pm5 Pm 0.08946 0.33941 0.82532 1.00000
  Pm6 Pm 0.17468 0.91054 0.66059 1.00000
  Pm7 Pm 0.66059 0.17468 0.91054 1.00000
  Pm8 Pm 0.91054 0.66059 0.17468 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.07475 0.69354 0.47308 1.00000
  Bi2 Bi 0.47308 0.07475 0.69354 1.00000
  Bi3 Bi 0.69354 0.47308 0.07475 1.00000
  Bi4 Bi 0.92525 0.30646 0.52692 1.00000
  Bi5 Bi 0.52692 0.92525 0.30646 1.00000
  Bi6 Bi 0.30646 0.52692 0.92525 1.00000
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