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Pm(GaRu)3

Alexandria ALEX

Alex-ID: agm005961982 · Space group: Fm-3m (#225)

Basic Information

Formula
Pm(GaRu)3
Alex-ID
agm005961982
Elements
3
Sites
14
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
404.34
ų
Cell a
8.3002
Å
Cell b
8.3002
Å
Cell c
8.3002
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(GaRu)3
Pm
2.00 · 14.3%
Ga
6.00 · 42.9%
Ru
6.00 · 42.9%

Energy & Stability

Energy above hull
1.3545
eV/atom
Formation energy
0.9273
eV/atom
Corrected total energy
-70.3498
eV
Raw total energy
-70.3498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5590
Total magnetisation
4.1060
μB

Additional Information

Prototype ID

AB3C3_43_spg225

Decomposition

Pm2Ga9Ru5 PmGaRu Ru

Computed at

2023-08-05 05:59:53.717216

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: agm005961982).

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 agm005961982
data_agm005961982
_cell_length_a     8.30019
_cell_length_b     8.30019
_cell_length_c     8.30019
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       404.34281
_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 0.25000 0.25000 0.25000 1.00000
  Pm2 Pm 0.75000 0.75000 0.75000 1.00000
  Ga1 Ga 0.34565 0.65435 0.34565 1.00000
  Ga2 Ga 0.34565 0.65435 0.65435 1.00000
  Ga3 Ga 0.34565 0.34565 0.65435 1.00000
  Ga4 Ga 0.65435 0.34565 0.65435 1.00000
  Ga5 Ga 0.65435 0.34565 0.34565 1.00000
  Ga6 Ga 0.65435 0.65435 0.34565 1.00000
  Ru1 Ru 0.14887 0.85113 0.85113 1.00000
  Ru2 Ru 0.14887 0.85113 0.14887 1.00000
  Ru3 Ru 0.14887 0.14887 0.85113 1.00000
  Ru4 Ru 0.85113 0.14887 0.85113 1.00000
  Ru5 Ru 0.85113 0.14887 0.14887 1.00000
  Ru6 Ru 0.85113 0.85113 0.14887 1.00000
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