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Pm2Rh3Au

Alexandria ALEX

Alex-ID: agm005844037 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Rh3Au
Alex-ID
agm005844037
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.69
ų
Cell a
5.4951
Å
Cell b
5.4951
Å
Cell c
5.4429
Å
α angle
90.04
°
β angle
120.27
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Rh3Au
Pm
2.00 · 33.3%
Rh
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.6532
eV/atom
Corrected total energy
-38.7522
eV
Raw total energy
-38.7522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.3470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PmAu2 PmRh2

Computed at

2023-08-24 13:44:53.936672

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: agm005844037).

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 agm005844037
data_agm005844037
_cell_length_a     5.49510
_cell_length_b     5.49510
_cell_length_c     5.44288
_cell_angle_alpha  90.03867
_cell_angle_beta   120.27471
_cell_angle_gamma  119.99839
_cell_volume       115.69370
_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 0.75207 0.37606 0.12813 1.00000
  Pm2 Pm 0.24793 0.62394 0.87187 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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