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Pm3Ga8Ru3

Alexandria ALEX

Alex-ID: agm005680036 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ga8Ru3
Alex-ID
agm005680036
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.75
ų
Cell a
4.2639
Å
Cell b
8.2999
Å
Cell c
8.2999
Å
α angle
72.66
°
β angle
75.12
°
γ angle
75.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga8Ru3
Pm
3.00 · 21.4%
Ga
8.00 · 57.1%
Ru
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.5360
eV/atom
Corrected total energy
-73.8183
eV
Raw total energy
-73.8183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Pm2Ga5Ru3 Pm2Ga9Ru5 PmGa2

Computed at

2023-06-29 09:55:22.251028

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: agm005680036).

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 agm005680036
data_agm005680036
_cell_length_a     4.26395
_cell_length_b     8.29987
_cell_length_c     8.29987
_cell_angle_alpha  72.65777
_cell_angle_beta   75.11568
_cell_angle_gamma  75.11568
_cell_volume       265.74787
_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 0.83045 0.16955 0.16955 1.00000
  Pm3 Pm 0.16955 0.83045 0.83045 1.00000
  Ga1 Ga 0.61798 0.09635 0.66769 1.00000
  Ga2 Ga 0.38202 0.90365 0.33231 1.00000
  Ga3 Ga 0.61798 0.66769 0.09635 1.00000
  Ga4 Ga 0.38202 0.33231 0.90365 1.00000
  Ga5 Ga 0.83015 0.80599 0.53371 1.00000
  Ga6 Ga 0.16985 0.19401 0.46629 1.00000
  Ga7 Ga 0.83015 0.53371 0.80599 1.00000
  Ga8 Ga 0.16985 0.46629 0.19401 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 1.00000 0.77225 0.22775 1.00000
  Ru3 Ru 0.00000 0.22775 0.77225 1.00000
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