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Cu3Pt2Rh

Alexandria ALEX

Alex-ID: agm005666822 · Space group: P-1 (#2)

Basic Information

Formula
Cu3Pt2Rh
Alex-ID
agm005666822
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.40
ų
Cell a
4.6711
Å
Cell b
7.0978
Å
Cell c
8.0574
Å
α angle
129.14
°
β angle
124.83
°
γ angle
77.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Pt2Rh
Cu
6.00 · 50.0%
Pt
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-63.9891
eV
Raw total energy
-63.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
15.3189
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_2259_spg2

Decomposition

Cu3Pt CuPt Rh

Computed at

2023-08-17 15:04:36.796519

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: agm005666822).

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 agm005666822
data_agm005666822
_cell_length_a     4.67110
_cell_length_b     7.09775
_cell_length_c     8.05742
_cell_angle_alpha  129.14390
_cell_angle_beta   124.82721
_cell_angle_gamma  77.73851
_cell_volume       165.40294
_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
  Cu1 Cu 0.04550 0.37857 0.08776 1.00000
  Cu2 Cu 0.95450 0.62143 0.91224 1.00000
  Cu3 Cu 0.71100 0.38277 0.42169 1.00000
  Cu4 Cu 0.28900 0.61723 0.57831 1.00000
  Cu5 Cu 0.62680 0.62295 0.25046 1.00000
  Cu6 Cu 0.37320 0.37705 0.74954 1.00000
  Pt1 Pt 0.53462 0.86322 0.07359 1.00000
  Pt2 Pt 0.46538 0.13678 0.92641 1.00000
  Pt3 Pt 0.20711 0.86194 0.40890 1.00000
  Pt4 Pt 0.79289 0.13806 0.59110 1.00000
  Rh1 Rh 0.12528 0.12567 0.24888 1.00000
  Rh2 Rh 0.87472 0.87433 0.75112 1.00000
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