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Co2Pt4Rh

Alexandria ALEX

Alex-ID: agm005962472 · Space group: I4/mcm (#140)

Basic Information

Formula
Co2Pt4Rh
Alex-ID
agm005962472
Elements
3
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
227.64
ų
Cell a
6.6854
Å
Cell b
6.6855
Å
Cell c
6.6855
Å
α angle
102.69
°
β angle
112.97
°
γ angle
112.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Pt4Rh
Rh
2.00 · 14.3%
Co
4.00 · 28.6%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4417
eV/atom
Formation energy
0.3683
eV/atom
Corrected total energy
-86.7462
eV
Raw total energy
-86.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.1453
Total magnetisation
13.4670
μB

Additional Information

Prototype ID

AB2C4_116_spg140

Decomposition

CoPt2 Rh

Computed at

2023-09-11 21:29:20

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: agm005962472).

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 agm005962472
data_agm005962472
_cell_length_a     6.68540
_cell_length_b     6.68550
_cell_length_c     6.68550
_cell_angle_alpha  102.68907
_cell_angle_beta   112.96554
_cell_angle_gamma  112.96553
_cell_volume       227.64341
_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
  Rh1 Rh 0.00000 0.25000 0.25000 1.00000
  Rh2 Rh 0.00000 0.75000 0.75000 1.00000
  Co1 Co 0.79270 0.14635 0.64635 1.00000
  Co2 Co 0.20730 0.85365 0.35365 1.00000
  Co3 Co 0.50000 0.64635 0.85365 1.00000
  Co4 Co 0.50000 0.35365 0.14635 1.00000
  Pt1 Pt 0.80079 0.80856 0.30856 1.00000
  Pt2 Pt 0.19921 0.50777 0.00777 1.00000
  Pt3 Pt 0.50000 0.30857 0.50777 1.00000
  Pt4 Pt 0.50000 0.00777 0.80857 1.00000
  Pt5 Pt 0.50000 0.99223 0.19143 1.00000
  Pt6 Pt 0.50000 0.69143 0.49223 1.00000
  Pt7 Pt 0.80079 0.49223 0.99223 1.00000
  Pt8 Pt 0.19921 0.19144 0.69144 1.00000
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