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Pm2P3RuRh12

Alexandria ALEX

Alex-ID: agm004496648 · Space group: R-3m (#166)

Basic Information

Formula
Pm2P3RuRh12
Alex-ID
agm004496648
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
313.85
ų
Cell a
7.0249
Å
Cell b
7.0249
Å
Cell c
7.0249
Å
α angle
74.28
°
β angle
74.28
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2P3RuRh12
Pm
2.00 · 11.1%
P
3.00 · 16.7%
Ru
1.00 · 5.6%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5325
eV/atom
Formation energy
-0.1060
eV/atom
Corrected total energy
-125.1316
eV
Raw total energy
-125.1316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5436
Total magnetisation
1.9653
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

Pm2PRh6 Rh PRh2 RuRh

Computed at

2022-06-20 22:59:44.116258

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: agm004496648).

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 agm004496648
data_agm004496648
_cell_length_a     7.02486
_cell_length_b     7.02486
_cell_length_c     7.02486
_cell_angle_alpha  74.28427
_cell_angle_beta   74.28427
_cell_angle_gamma  74.28427
_cell_volume       313.85178
_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 0.60642 0.60642 0.60642 1.00000
  Pm2 Pm 0.39358 0.39358 0.39358 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33050 0.33050 0.91394 1.00000
  Rh2 Rh 0.85060 0.85060 0.36294 1.00000
  Rh3 Rh 0.36294 0.85060 0.85060 1.00000
  Rh4 Rh 0.91394 0.33050 0.33050 1.00000
  Rh5 Rh 0.85060 0.36294 0.85060 1.00000
  Rh6 Rh 0.33050 0.91394 0.33050 1.00000
  Rh7 Rh 0.66950 0.66950 0.08606 1.00000
  Rh8 Rh 0.14940 0.14940 0.63706 1.00000
  Rh9 Rh 0.63706 0.14940 0.14940 1.00000
  Rh10 Rh 0.08606 0.66950 0.66950 1.00000
  Rh11 Rh 0.14940 0.63706 0.14940 1.00000
  Rh12 Rh 0.66950 0.08606 0.66950 1.00000
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