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Pm2PuRh3

Alexandria ALEX

Alex-ID: agm005686715 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2PuRh3
Alex-ID
agm005686715
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
282.82
ų
Cell a
5.3710
Å
Cell b
7.6018
Å
Cell c
7.6018
Å
α angle
114.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PuRh3
Pm
4.00 · 33.3%
Pu
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.5017
eV/atom
Corrected total energy
-97.7957
eV
Raw total energy
-97.7957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
21.3717
Total magnetisation
9.7809
μB

Additional Information

Prototype ID

AB2C3_199_spg63

Decomposition

PuRh PmRh

Computed at

2023-08-24 14:08:38.162618

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: agm005686715).

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 agm005686715
data_agm005686715
_cell_length_a     5.37104
_cell_length_b     7.60183
_cell_length_c     7.60183
_cell_angle_alpha  114.32567
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.82477
_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 0.75000 0.51871 0.82779 1.00000
  Pm2 Pm 0.25000 0.17221 0.48129 1.00000
  Pm3 Pm 0.25000 0.48129 0.17221 1.00000
  Pm4 Pm 0.75000 0.82779 0.51871 1.00000
  Pu1 Pu 0.25000 0.87632 0.87632 1.00000
  Pu2 Pu 0.75000 0.12368 0.12368 1.00000
  Rh1 Rh 0.00000 0.17223 0.82777 1.00000
  Rh2 Rh 0.50000 0.17223 0.82777 1.00000
  Rh3 Rh 0.25000 0.56948 0.56948 1.00000
  Rh4 Rh 0.75000 0.43052 0.43052 1.00000
  Rh5 Rh 0.50000 0.82777 0.17223 1.00000
  Rh6 Rh 0.00000 0.82777 0.17223 1.00000
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