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Pm3B8Os3

Alexandria ALEX

Alex-ID: agm003376211 · Space group: Immm (#71)

Basic Information

Formula
Pm3B8Os3
Alex-ID
agm003376211
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.29
ų
Cell a
3.1227
Å
Cell b
8.0288
Å
Cell c
8.0288
Å
α angle
73.57
°
β angle
78.79
°
γ angle
78.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3B8Os3
Pm
3.00 · 21.4%
B
8.00 · 57.1%
Os
3.00 · 21.4%

Energy & Stability

Energy above hull
0.4665
eV/atom
Formation energy
-0.0309
eV/atom
Corrected total energy
-101.7938
eV
Raw total energy
-101.7938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_27_spg71

Decomposition

Pm5Os2 Pm(BOs)2 PmB4

Computed at

2022-02-08 23:43:32.370274

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: agm003376211).

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 agm003376211
data_agm003376211
_cell_length_a     3.12268
_cell_length_b     8.02881
_cell_length_c     8.02881
_cell_angle_alpha  73.56780
_cell_angle_beta   78.78641
_cell_angle_gamma  78.78641
_cell_volume       187.29396
_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 0.50000 1.00000
  Pm2 Pm 0.78208 0.21792 0.21792 1.00000
  Pm3 Pm 0.21792 0.78208 0.78208 1.00000
  B1 B 0.62960 0.13638 0.60442 1.00000
  B2 B 0.37040 0.86362 0.39558 1.00000
  B3 B 0.62960 0.60442 0.13638 1.00000
  B4 B 0.37040 0.39558 0.86362 1.00000
  B5 B 0.85020 0.82620 0.47341 1.00000
  B6 B 0.14980 0.17380 0.52659 1.00000
  B7 B 0.85020 0.47341 0.82620 1.00000
  B8 B 0.14980 0.52659 0.17380 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.78260 0.21740 1.00000
  Os3 Os 0.00000 0.21740 0.78260 1.00000
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