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Cr(Co4Pt3)2

Alexandria ALEX

Alex-ID: agm005999810 · Space group: R-3 (#148)

Basic Information

Formula
Cr(Co4Pt3)2
Alex-ID
agm005999810
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
201.23
ų
Cell a
6.5898
Å
Cell b
6.5898
Å
Cell c
6.5899
Å
α angle
59.76
°
β angle
59.76
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Co4Pt3)2
Cr
1.00 · 6.7%
Co
8.00 · 53.3%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
0.0706
eV/atom
Corrected total energy
-102.0826
eV
Raw total energy
-102.0826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
15.4711
Total magnetisation
13.5484
μB

Additional Information

Prototype ID

AB6C8_84_spg148

Decomposition

Co3Pt CoPt2 CrPt3

Computed at

2023-08-31 02:54:31.027649

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: agm005999810).

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 agm005999810
data_agm005999810
_cell_length_a     6.58983
_cell_length_b     6.58981
_cell_length_c     6.58988
_cell_angle_alpha  59.75570
_cell_angle_beta   59.75552
_cell_angle_gamma  59.75605
_cell_volume       201.23091
_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
  Co1 Co 0.33065 0.87925 0.19902 1.00000
  Co2 Co 0.87924 0.19903 0.33064 1.00000
  Co3 Co 0.19903 0.33064 0.87924 1.00000
  Co4 Co 0.66935 0.12075 0.80098 1.00000
  Co5 Co 0.12076 0.80097 0.66936 1.00000
  Co6 Co 0.80097 0.66936 0.12076 1.00000
  Co7 Co 0.57380 0.57379 0.57380 1.00000
  Co8 Co 0.42620 0.42621 0.42620 1.00000
  Pt1 Pt 0.05701 0.26098 0.54497 1.00000
  Pt2 Pt 0.26098 0.54497 0.05701 1.00000
  Pt3 Pt 0.54497 0.05701 0.26098 1.00000
  Pt4 Pt 0.94299 0.73902 0.45503 1.00000
  Pt5 Pt 0.73902 0.45503 0.94299 1.00000
  Pt6 Pt 0.45503 0.94299 0.73901 1.00000
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