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Pm3Ga3Rh2

Alexandria ALEX

Alex-ID: agm010012841 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Ga3Rh2
Alex-ID
agm010012841
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.44
ų
Cell a
8.3021
Å
Cell b
8.3021
Å
Cell c
5.2175
Å
α angle
79.39
°
β angle
79.39
°
γ angle
30.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga3Rh2
Pm
3.00 · 37.5%
Ga
3.00 · 37.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.6839
eV/atom
Corrected total energy
-43.5137
eV
Raw total energy
-43.5137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
4.2139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_48_spg12

Decomposition

PmGaRh PmGa

Computed at

2024-05-11 07:23:19.335628

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: agm010012841).

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 agm010012841
data_agm010012841
_cell_length_a     8.30208
_cell_length_b     8.30208
_cell_length_c     5.21754
_cell_angle_alpha  79.38967
_cell_angle_beta   79.38967
_cell_angle_gamma  30.74089
_cell_volume       180.43799
_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 0.15892 0.15892 0.41593 1.00000
  Pm2 Pm 0.84108 0.84108 0.58407 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.64019 0.64019 0.92514 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.35981 0.35981 0.07486 1.00000
  Rh1 Rh 0.21551 0.21551 0.88070 1.00000
  Rh2 Rh 0.78449 0.78449 0.11930 1.00000
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