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Pm3Co2Rh7

Alexandria ALEX

Alex-ID: agm025656322 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Co2Rh7
Alex-ID
agm025656322
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.90
ų
Cell a
9.0331
Å
Cell b
9.0331
Å
Cell c
9.0331
Å
α angle
34.31
°
β angle
34.31
°
γ angle
34.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Co2Rh7
Pm
3.00 · 25.0%
Co
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.4432
eV/atom
Corrected total energy
-85.2778
eV
Raw total energy
-85.2778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
14.6659
Total magnetisation
3.2677
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

PmRh3 PmRh2 Co

Computed at

2025-05-15 21:43:34

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: agm025656322).

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 agm025656322
data_agm025656322
_cell_length_a     9.03311
_cell_length_b     9.03311
_cell_length_c     9.03311
_cell_angle_alpha  34.31359
_cell_angle_beta   34.31359
_cell_angle_gamma  34.31359
_cell_volume       208.89623
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.13927 0.13927 0.13927 1.00000
  Pm3 Pm 0.86073 0.86073 0.86073 1.00000
  Co1 Co 0.33281 0.33281 0.33281 1.00000
  Co2 Co 0.66719 0.66719 0.66719 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.07845 0.57862 0.57862 1.00000
  Rh3 Rh 0.57862 0.57862 0.07845 1.00000
  Rh4 Rh 0.57862 0.07845 0.57862 1.00000
  Rh5 Rh 0.92155 0.42138 0.42138 1.00000
  Rh6 Rh 0.42138 0.92155 0.42138 1.00000
  Rh7 Rh 0.42138 0.42138 0.92155 1.00000
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