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CoPt9

Alexandria ALEX

Alex-ID: agm013602864 · Space group: P-1 (#2)

Basic Information

Formula
CoPt9
Alex-ID
agm013602864
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.05
ų
Cell a
4.8379
Å
Cell b
5.5722
Å
Cell c
6.2231
Å
α angle
77.03
°
β angle
75.15
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPt9
Co
1.00 · 10.0%
Pt
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
0.0108
eV/atom
Corrected total energy
-61.8078
eV
Raw total energy
-61.8078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.4538
Total magnetisation
4.3556
μB

Additional Information

Prototype ID

AB9_55_spg2

Decomposition

CoPt2 Pt

Computed at

2024-11-14 13:30:22.748428

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: agm013602864).

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 agm013602864
data_agm013602864
_cell_length_a     4.83792
_cell_length_b     5.57224
_cell_length_c     6.22311
_cell_angle_alpha  77.02845
_cell_angle_beta   75.15383
_cell_angle_gamma  73.02544
_cell_volume       153.05206
_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 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.69882 0.80148 0.60559 1.00000
  Pt2 Pt 0.89068 0.60684 0.19682 1.00000
  Pt3 Pt 0.10932 0.39316 0.80318 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.30118 0.19852 0.39441 1.00000
  Pt6 Pt 0.29856 0.70345 0.39560 1.00000
  Pt7 Pt 0.89903 0.09906 0.19622 1.00000
  Pt8 Pt 0.70144 0.29655 0.60440 1.00000
  Pt9 Pt 0.10097 0.90094 0.80378 1.00000
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