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Pm3(CuRh)2

Alexandria ALEX

Alex-ID: agm012188254 · Space group: Immm (#71)

Basic Information

Formula
Pm3(CuRh)2
Alex-ID
agm012188254
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.22
ų
Cell a
3.9627
Å
Cell b
4.1200
Å
Cell c
9.6915
Å
α angle
102.28
°
β angle
101.75
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(CuRh)2
Pm
3.00 · 42.9%
Cu
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.4867
eV/atom
Corrected total energy
-40.6813
eV
Raw total energy
-40.6813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Pm8Cu3Rh5 PmCu5 Pm2CuRh2

Computed at

2025-04-18 00:39:27

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: agm012188254).

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 agm012188254
data_agm012188254
_cell_length_a     3.96270
_cell_length_b     4.12005
_cell_length_c     9.69155
_cell_angle_alpha  102.27667
_cell_angle_beta   101.74805
_cell_angle_gamma  89.94247
_cell_volume       151.22439
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.18604 0.68534 0.37124 1.00000
  Pm3 Pm 0.81396 0.31466 0.62876 1.00000
  Cu1 Cu 0.56492 0.56384 0.12901 1.00000
  Cu2 Cu 0.43508 0.43616 0.87099 1.00000
  Rh1 Rh 0.64959 0.14875 0.29798 1.00000
  Rh2 Rh 0.35041 0.85125 0.70202 1.00000
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