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Pm4GaRh2

Alexandria ALEX

Alex-ID: agm003459477 · Space group: P1 (#1)

Basic Information

Formula
Pm4GaRh2
Alex-ID
agm003459477
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
359.12
ų
Cell a
7.1160
Å
Cell b
7.0226
Å
Cell c
8.5888
Å
α angle
107.56
°
β angle
108.01
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4GaRh2
Pm
8.00 · 57.1%
Ga
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.5794
eV/atom
Corrected total energy
-81.5813
eV
Raw total energy
-81.5813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
11.5811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Pm3(GaRh)2 Pm5Rh3 PmGa

Computed at

2022-02-17 16:42:59.095434

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: agm003459477).

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 agm003459477
data_agm003459477
_cell_length_a     7.11601
_cell_length_b     7.02262
_cell_length_c     8.58879
_cell_angle_alpha  107.56014
_cell_angle_beta   108.00712
_cell_angle_gamma  104.83663
_cell_volume       359.12035
_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 0.97470 0.21006 0.31372 1.00000
  Pm2 Pm 0.37191 0.47038 0.18758 1.00000
  Pm3 Pm 0.83882 0.60625 0.60956 1.00000
  Pm4 Pm 0.76204 0.15757 0.78783 1.00000
  Pm5 Pm 0.43781 0.03516 0.31877 1.00000
  Pm6 Pm 0.22567 0.12882 0.71319 1.00000
  Pm7 Pm 0.47050 0.74842 0.88981 1.00000
  Pm8 Pm 0.90586 0.64382 0.18023 1.00000
  Ga1 Ga 0.30857 0.71291 0.51184 1.00000
  Ga2 Ga 0.05958 0.95136 0.98715 1.00000
  Rh1 Rh 0.42916 0.39825 0.57188 1.00000
  Rh2 Rh 0.77338 0.90023 0.43224 1.00000
  Rh3 Rh 0.58685 0.21664 0.06783 1.00000
  Rh4 Rh 0.10516 0.57014 0.92838 1.00000
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