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Pm8Co3RhI4

Alexandria ALEX

Alex-ID: agm004736612 · Space group: R-3m (#166)

Basic Information

Formula
Pm8Co3RhI4
Alex-ID
agm004736612
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
462.67
ų
Cell a
8.1357
Å
Cell b
9.3389
Å
Cell c
8.1356
Å
α angle
115.82
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Co3RhI4
Pm
8.00 · 50.0%
Co
3.00 · 18.8%
Rh
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.6756
eV/atom
Corrected total energy
-83.7370
eV
Raw total energy
-83.7370
eV

Electronic Structure

Indirect band gap
0.0573
eV
Direct band gap
0.1163
eV
DOS at Fermi level
2.9481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Pm3Rh Pm4CoI5 Pm2Co2I Pm

Computed at

2023-02-03 14:41:58.982237

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: agm004736612).

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 agm004736612
data_agm004736612
_cell_length_a     8.13569
_cell_length_b     9.33893
_cell_length_c     8.13556
_cell_angle_alpha  115.82256
_cell_angle_beta   120.00052
_cell_angle_gamma  90.00000
_cell_volume       462.67156
_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 0.23259 0.68298 0.95175 1.00000
  Pm2 Pm 0.23166 0.68212 0.46333 1.00000
  Pm3 Pm 0.27266 0.31910 0.54532 1.00000
  Pm4 Pm 0.71917 0.68298 0.95175 1.00000
  Pm5 Pm 0.28083 0.31702 0.04825 1.00000
  Pm6 Pm 0.72734 0.68090 0.45468 1.00000
  Pm7 Pm 0.76834 0.31788 0.53667 1.00000
  Pm8 Pm 0.76741 0.31702 0.04825 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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