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Co5Pt2

Alexandria ALEX

Alex-ID: agm007807928 · Space group: I4/mmm (#139)

Basic Information

Formula
Co5Pt2
Alex-ID
agm007807928
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.82
ų
Cell a
12.4938
Å
Cell b
12.4938
Å
Cell c
12.4938
Å
α angle
167.82
°
β angle
167.82
°
γ angle
17.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5Pt2
Co
5.00 · 71.4%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
0.1349
eV/atom
Corrected total energy
-46.8506
eV
Raw total energy
-46.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.7324
Total magnetisation
-0.8670
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

Co3Pt CoPt2

Computed at

2024-06-24 11:21:01.113922

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: agm007807928).

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 agm007807928
data_agm007807928
_cell_length_a     12.49382
_cell_length_b     12.49382
_cell_length_c     12.49382
_cell_angle_alpha  167.81893
_cell_angle_beta   167.81893
_cell_angle_gamma  17.25940
_cell_volume       86.82216
_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 0.13171 0.13171 0.00000 1.00000
  Co2 Co 0.56390 0.56390 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.43610 0.43610 0.00000 1.00000
  Co5 Co 0.86829 0.86829 0.00000 1.00000
  Pt1 Pt 0.29464 0.29464 0.00000 1.00000
  Pt2 Pt 0.70536 0.70536 0.00000 1.00000
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