Navigation

HEAS Data Platform · Materials Science Database

Pm5Ga2Rh5

Alexandria ALEX

Alex-ID: agm003374313 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Ga2Rh5
Alex-ID
agm003374313
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.83
ų
Cell a
3.9079
Å
Cell b
7.0622
Å
Cell c
10.5491
Å
α angle
100.36
°
β angle
90.00
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Ga2Rh5
Pm
5.00 · 41.7%
Ga
2.00 · 16.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
-0.5463
eV/atom
Corrected total energy
-73.1243
eV
Raw total energy
-73.1243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
8.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_57_spg12

Decomposition

Pm3GaRh3 Pm2GaRh2

Computed at

2022-02-08 16:33:24.376384

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: agm003374313).

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 agm003374313
data_agm003374313
_cell_length_a     3.90792
_cell_length_b     7.06218
_cell_length_c     10.54911
_cell_angle_alpha  100.36380
_cell_angle_beta   90.00000
_cell_angle_gamma  106.06213
_cell_volume       274.82762
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.64573 0.29147 0.06411 1.00000
  Pm3 Pm 0.76623 0.53246 0.37362 1.00000
  Pm4 Pm 0.23377 0.46754 0.62638 1.00000
  Pm5 Pm 0.35427 0.70853 0.93589 1.00000
  Ga1 Ga 0.06209 0.12419 0.79139 1.00000
  Ga2 Ga 0.93791 0.87581 0.20861 1.00000
  Rh1 Rh 0.10937 0.21875 0.36070 1.00000
  Rh2 Rh 0.68795 0.37589 0.80390 1.00000
  Rh3 Rh 0.31205 0.62411 0.19610 1.00000
  Rh4 Rh 0.89063 0.78125 0.63930 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link