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PmGa9Rh2

Alexandria ALEX

Alex-ID: agm005919002 · Space group: I4_1/amd (#141)

Basic Information

Formula
PmGa9Rh2
Alex-ID
agm005919002
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
417.36
ų
Cell a
7.6436
Å
Cell b
8.3192
Å
Cell c
8.3192
Å
α angle
77.82
°
β angle
62.65
°
γ angle
62.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa9Rh2
Pm
2.00 · 8.3%
Ga
18.00 · 75.0%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.3901
eV/atom
Corrected total energy
-102.7978
eV
Raw total energy
-102.7978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
7.8222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_2_spg141

Decomposition

Ga5Rh Pm4Ga16Rh3 Pm2(Ga3Rh)3

Computed at

2023-07-24 08:44:19.165946

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: agm005919002).

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 agm005919002
data_agm005919002
_cell_length_a     7.64360
_cell_length_b     8.31919
_cell_length_c     8.31918
_cell_angle_alpha  77.81651
_cell_angle_beta   62.65202
_cell_angle_gamma  62.65193
_cell_volume       417.36158
_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 0.00000 1.00000
  Pm2 Pm 0.25000 0.50000 0.50000 1.00000
  Ga1 Ga 0.75000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.01598 0.91456 0.67341 1.00000
  Ga4 Ga 0.60394 0.08544 0.32659 1.00000
  Ga5 Ga 0.68054 0.17341 0.58544 1.00000
  Ga6 Ga 0.43938 0.82659 0.41456 1.00000
  Ga7 Ga 0.73402 0.82659 0.58544 1.00000
  Ga8 Ga 0.14606 0.17341 0.41456 1.00000
  Ga9 Ga 0.06946 0.91456 0.32659 1.00000
  Ga10 Ga 0.31062 0.08544 0.67341 1.00000
  Ga11 Ga 0.73402 0.58544 0.82659 1.00000
  Ga12 Ga 0.14606 0.41456 0.17341 1.00000
  Ga13 Ga 0.06946 0.32659 0.91456 1.00000
  Ga14 Ga 0.31062 0.67341 0.08544 1.00000
  Ga15 Ga 0.01598 0.67341 0.91456 1.00000
  Ga16 Ga 0.60394 0.32659 0.08544 1.00000
  Ga17 Ga 0.68054 0.58544 0.17341 1.00000
  Ga18 Ga 0.43938 0.41456 0.82659 1.00000
  Rh1 Rh 0.87500 0.25000 0.75000 1.00000
  Rh2 Rh 0.87500 0.75000 0.25000 1.00000
  Rh3 Rh 0.87500 0.25000 0.25000 1.00000
  Rh4 Rh 0.37500 0.75000 0.75000 1.00000
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