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PaCuRh

Alexandria ALEX

Alex-ID: agm005648124 · Space group: Pbcm (#57)

Basic Information

Formula
PaCuRh
Alex-ID
agm005648124
Elements
3
Sites
12
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
221.20
ų
Cell a
5.3198
Å
Cell b
5.2995
Å
Cell c
7.8460
Å
α angle
90.00
°
β angle
89.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCuRh
Pa
4.00 · 33.3%
Cu
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.4471
eV/atom
Corrected total energy
-89.4053
eV
Raw total energy
-89.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.7518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9649_spg29

Decomposition

PaCuRh

Computed at

2023-06-19 10:43:24.356123

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: agm005648124).

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 agm005648124
data_agm005648124
_cell_length_a     5.31984
_cell_length_b     5.29947
_cell_length_c     7.84597
_cell_angle_alpha  90.00000
_cell_angle_beta   89.94345
_cell_angle_gamma  89.99986
_cell_volume       221.19614
_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 0.93897 0.00000 0.59002 1.00000
  Pa2 Pa 0.93907 0.50000 0.91038 1.00000
  Pa3 Pa 0.56093 1.00000 0.08962 1.00000
  Pa4 Pa 0.56103 0.50000 0.40998 1.00000
  Cu1 Cu 0.41326 0.24998 0.74986 1.00000
  Cu2 Cu 0.08674 0.74998 0.25014 1.00000
  Cu3 Cu 0.41326 0.75002 0.74986 1.00000
  Cu4 Cu 0.08674 0.25002 0.25014 1.00000
  Rh1 Rh 0.05247 0.50000 0.54860 1.00000
  Rh2 Rh 0.05253 0.00000 0.95181 1.00000
  Rh3 Rh 0.44753 0.00000 0.45140 1.00000
  Rh4 Rh 0.44747 0.50000 0.04819 1.00000
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