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CoPt18

Alexandria ALEX

Alex-ID: agm066038442 · Space group: R-3 (#148)

Basic Information

Formula
CoPt18
Alex-ID
agm066038442
Elements
2
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
293.91
ų
Cell a
7.3997
Å
Cell b
7.3997
Å
Cell c
7.3997
Å
α angle
110.93
°
β angle
110.93
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPt18
Co
1.00 · 5.3%
Pt
18.00 · 94.7%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-116.3895
eV
Raw total energy
-116.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
35.3191
Total magnetisation
4.7134
μB

Additional Information

Prototype ID

AB18_7_spg148

Decomposition

CoPt2 Pt

Computed at

2024-08-25 20:53:22.663632

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: agm066038442).

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 agm066038442
data_agm066038442
_cell_length_a     7.39968
_cell_length_b     7.39968
_cell_length_c     7.39968
_cell_angle_alpha  110.92546
_cell_angle_beta   110.92546
_cell_angle_gamma  110.92546
_cell_volume       293.91213
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.41880 0.63021 0.94756 1.00000
  Pt2 Pt 0.05244 0.58120 0.36979 1.00000
  Pt3 Pt 0.36979 0.05244 0.58120 1.00000
  Pt4 Pt 0.58120 0.36979 0.05244 1.00000
  Pt5 Pt 0.94756 0.41880 0.63021 1.00000
  Pt6 Pt 0.63021 0.94756 0.41880 1.00000
  Pt7 Pt 0.53179 0.79117 0.68700 1.00000
  Pt8 Pt 0.68700 0.53179 0.79117 1.00000
  Pt9 Pt 0.79117 0.68700 0.53179 1.00000
  Pt10 Pt 0.46821 0.20883 0.31300 1.00000
  Pt11 Pt 0.31300 0.46821 0.20883 1.00000
  Pt12 Pt 0.20883 0.31300 0.46821 1.00000
  Pt13 Pt 0.26053 0.89575 0.84620 1.00000
  Pt14 Pt 0.10425 0.15380 0.73947 1.00000
  Pt15 Pt 0.15380 0.73947 0.10425 1.00000
  Pt16 Pt 0.73947 0.10425 0.15380 1.00000
  Pt17 Pt 0.89575 0.84620 0.26053 1.00000
  Pt18 Pt 0.84620 0.26053 0.89575 1.00000
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