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Co2Pt7

Alexandria ALEX

Alex-ID: agm015231908 · Space group: Fmmm (#69)

Basic Information

Formula
Co2Pt7
Alex-ID
agm015231908
Elements
2
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
133.20
ų
Cell a
8.2958
Å
Cell b
6.1849
Å
Cell c
6.1692
Å
α angle
84.37
°
β angle
47.90
°
γ angle
47.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Pt7
Co
2.00 · 22.2%
Pt
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.0462
eV/atom
Corrected total energy
-57.2795
eV
Raw total energy
-57.2795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.7206
Total magnetisation
6.6787
μB

Additional Information

Prototype ID

A2B7_153_spg69

Decomposition

CoPt2 Pt

Computed at

2025-02-27 04:04:06

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: agm015231908).

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 agm015231908
data_agm015231908
_cell_length_a     8.29584
_cell_length_b     6.18494
_cell_length_c     6.16923
_cell_angle_alpha  84.36590
_cell_angle_beta   47.89743
_cell_angle_gamma  47.73666
_cell_volume       133.19952
_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
  Co1 Co 0.17253 0.17253 0.82747 1.00000
  Co2 Co 0.82747 0.82747 0.17253 1.00000
  Pt1 Pt 0.51007 0.82824 0.17176 1.00000
  Pt2 Pt 0.17176 0.48993 0.51007 1.00000
  Pt3 Pt 0.82824 0.51007 0.48993 1.00000
  Pt4 Pt 0.16387 0.83613 0.16387 1.00000
  Pt5 Pt 0.83613 0.16387 0.83613 1.00000
  Pt6 Pt 0.48993 0.17176 0.82824 1.00000
  Pt7 Pt 0.50000 0.50000 0.50000 1.00000
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