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Pm3Si8Rh3

Alexandria ALEX

Alex-ID: agm005686350 · Space group: P1 (#1)

Basic Information

Formula
Pm3Si8Rh3
Alex-ID
agm005686350
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
253.45
ų
Cell a
4.2676
Å
Cell b
8.1539
Å
Cell c
8.8069
Å
α angle
59.93
°
β angle
75.03
°
γ angle
75.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Si8Rh3
Pm
3.00 · 21.4%
Si
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.7192
eV/atom
Corrected total energy
-89.7590
eV
Raw total energy
-89.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
4.8952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

PmSi2Rh PmSi3Rh

Computed at

2023-06-29 12:16:47.656943

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: agm005686350).

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 agm005686350
data_agm005686350
_cell_length_a     4.26762
_cell_length_b     8.15390
_cell_length_c     8.80686
_cell_angle_alpha  59.93140
_cell_angle_beta   75.03135
_cell_angle_gamma  75.40151
_cell_volume       253.44704
_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 0.29664 0.76168 0.66849 1.00000
  Pm2 Pm 0.71992 0.24625 0.32208 1.00000
  Pm3 Pm 0.99873 0.01649 0.98352 1.00000
  Si1 Si 0.11944 0.17053 0.59281 1.00000
  Si2 Si 0.88259 0.82459 0.38847 1.00000
  Si3 Si 0.84843 0.44941 0.88920 1.00000
  Si4 Si 0.17149 0.55763 0.07988 1.00000
  Si5 Si 0.38736 0.67744 0.28000 1.00000
  Si6 Si 0.52197 0.32838 0.71452 1.00000
  Si7 Si 0.37377 0.99053 0.26392 1.00000
  Si8 Si 0.64011 0.00197 0.73394 1.00000
  Rh1 Rh 0.03122 0.47976 0.57608 1.00000
  Rh2 Rh 0.65156 0.69748 0.99607 1.00000
  Rh3 Rh 0.35677 0.29788 0.01102 1.00000
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