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Pm3Ga9Rh2

Alexandria ALEX

Alex-ID: agm003359321 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ga9Rh2
Alex-ID
agm003359321
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.65
ų
Cell a
4.3060
Å
Cell b
8.2362
Å
Cell c
8.2362
Å
α angle
71.07
°
β angle
74.85
°
γ angle
74.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga9Rh2
Pm
3.00 · 21.4%
Ga
9.00 · 64.3%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.6778
eV/atom
Corrected total energy
-65.7071
eV
Raw total energy
-65.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.7964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Pm2Ga5Rh3 Pm2(Ga3Rh)3 PmGa2

Computed at

2022-02-04 15:48:28.722668

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: agm003359321).

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 agm003359321
data_agm003359321
_cell_length_a     4.30596
_cell_length_b     8.23616
_cell_length_c     8.23616
_cell_angle_alpha  71.06832
_cell_angle_beta   74.84650
_cell_angle_gamma  74.84650
_cell_volume       261.64847
_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 0.69942 0.30058 0.30058 1.00000
  Pm3 Pm 0.30058 0.69942 0.69942 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.65528 0.98218 0.70727 1.00000
  Ga3 Ga 0.34472 0.01782 0.29273 1.00000
  Ga4 Ga 0.65528 0.70727 0.98218 1.00000
  Ga5 Ga 0.34472 0.29273 0.01782 1.00000
  Ga6 Ga 0.86727 0.85180 0.41367 1.00000
  Ga7 Ga 0.13273 0.14820 0.58633 1.00000
  Ga8 Ga 0.86727 0.41367 0.85180 1.00000
  Ga9 Ga 0.13273 0.58633 0.14820 1.00000
  Rh1 Rh 0.50000 0.31825 0.68175 1.00000
  Rh2 Rh 0.50000 0.68175 0.31825 1.00000
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