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Cr2PtRh3

Alexandria ALEX

Alex-ID: agm005599271 · Space group: Pn-3m (#224)

Basic Information

Formula
Cr2PtRh3
Alex-ID
agm005599271
Elements
3
Sites
12
Space group
Pn-3m (#224)
Crystal system
cubic
Volume
188.14
ų
Cell a
5.7300
Å
Cell b
5.7300
Å
Cell c
5.7300
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2PtRh3
Cr
4.00 · 33.3%
Pt
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3634
eV/atom
Formation energy
0.1856
eV/atom
Corrected total energy
-92.5515
eV
Raw total energy
-92.5515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
17.6149
Total magnetisation
4.9395
μB

Additional Information

Prototype ID

AB2C3_1026_spg224

Decomposition

Cr3Pt2Rh3 Cr2PtRh5 CrRh2

Computed at

2023-08-17 11:43:48.210320

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: agm005599271).

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 agm005599271
data_agm005599271
_cell_length_a     5.73004
_cell_length_b     5.73004
_cell_length_c     5.73004
_cell_angle_alpha  89.98617
_cell_angle_beta   89.98617
_cell_angle_gamma  90.01373
_cell_volume       188.13599
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.25005 0.25005 0.74995 1.00000
  Pt2 Pt 0.74995 0.74995 0.25005 1.00000
  Rh1 Rh 0.24999 0.74998 0.75001 1.00000
  Rh2 Rh 0.74998 0.24999 0.75001 1.00000
  Rh3 Rh 0.24999 0.24999 0.25002 1.00000
  Rh4 Rh 0.25002 0.75001 0.24999 1.00000
  Rh5 Rh 0.75001 0.25002 0.24999 1.00000
  Rh6 Rh 0.75001 0.75001 0.74998 1.00000
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