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Pm6Bi2O

Alexandria ALEX

Alex-ID: agm097201192 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm6Bi2O
Alex-ID
agm097201192
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
246.56
ų
Cell a
4.9313
Å
Cell b
4.9313
Å
Cell c
10.1392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Bi2O
Pm
6.00 · 66.7%
Bi
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
-1.0178
eV/atom
Corrected total energy
-50.3836
eV
Raw total energy
-49.6814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4131
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Pm2O3 Pm5Bi3 Pm

Computed at

2025-04-07 05:01:18

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: agm097201192).

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 agm097201192
data_agm097201192
_cell_length_a     4.93132
_cell_length_b     4.93132
_cell_length_c     10.13921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.56463
_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 0.50000 0.50000 0.74953 1.00000
  Pm2 Pm 0.50000 0.50000 0.25047 1.00000
  Pm3 Pm 0.50000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.00000 0.50000 0.50000 1.00000
  Pm6 Pm 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.74883 1.00000
  Bi2 Bi 0.00000 0.00000 0.25117 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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