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Pm3RuRh2

Alexandria ALEX

Alex-ID: agm005708689 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3RuRh2
Alex-ID
agm005708689
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
259.24
ų
Cell a
4.9807
Å
Cell b
7.8703
Å
Cell c
6.9716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3RuRh2
Pm
6.00 · 50.0%
Ru
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.5124
eV/atom
Corrected total energy
-82.6102
eV
Raw total energy
-82.6102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.0341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Pm3Rh2 PmRu2 PmRh

Computed at

2023-08-24 16:53:10.942890

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: agm005708689).

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 agm005708689
data_agm005708689
_cell_length_a     4.98075
_cell_length_b     7.87027
_cell_length_c     6.97156
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99991
_cell_angle_gamma  71.55295
_cell_volume       259.24182
_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 0.83260 0.33484 0.75147 1.00000
  Pm2 Pm 0.49997 0.00000 0.24889 1.00000
  Pm3 Pm 0.16740 0.66516 0.24853 1.00000
  Pm4 Pm 0.83255 0.33484 0.24853 1.00000
  Pm5 Pm 0.16745 0.66516 0.75147 1.00000
  Pm6 Pm 0.50003 1.00000 0.75111 1.00000
  Ru1 Ru 0.33321 0.33358 1.00000 1.00000
  Ru2 Ru 0.66679 0.66642 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.33431 0.33137 0.50000 1.00000
  Rh4 Rh 0.66569 0.66863 0.50000 1.00000
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