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Pa2CuRh2

Alexandria ALEX

Alex-ID: agm014883318 · Space group: Immm (#71)

Basic Information

Formula
Pa2CuRh2
Alex-ID
agm014883318
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
96.64
ų
Cell a
5.2307
Å
Cell b
5.2307
Å
Cell c
5.2307
Å
α angle
129.06
°
β angle
113.81
°
γ angle
88.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2CuRh2
Pa
2.00 · 40.0%
Cu
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.5553
eV/atom
Corrected total energy
-40.6366
eV
Raw total energy
-40.6366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.5865
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

PaCuRh PaRh

Computed at

2025-04-16 14:16:51

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: agm014883318).

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 agm014883318
data_agm014883318
_cell_length_a     5.23068
_cell_length_b     5.23068
_cell_length_c     5.23068
_cell_angle_alpha  129.06387
_cell_angle_beta   113.80618
_cell_angle_gamma  88.06129
_cell_volume       96.64026
_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
  Pa1 Pa 0.18913 0.18913 0.00000 1.00000
  Pa2 Pa 0.81087 0.81087 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.75433 0.50000 0.25433 1.00000
  Rh2 Rh 0.24567 0.50000 0.74567 1.00000
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