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Co3H2Pt9

Alexandria ALEX

Alex-ID: agm006346299 · Space group: P-3m1 (#164)

Basic Information

Formula
Co3H2Pt9
Alex-ID
agm006346299
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
183.79
ų
Cell a
5.5785
Å
Cell b
5.5785
Å
Cell c
6.8198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3H2Pt9
Co
3.00 · 21.4%
H
2.00 · 14.3%
Pt
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-82.2876
eV
Raw total energy
-82.2876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0120
Total magnetisation
8.6493
μB

Additional Information

Prototype ID

A2B3C9_205_spg164

Decomposition

H3Pt Pt CoPt2

Computed at

2024-05-29 04:02:53.482396

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: agm006346299).

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 agm006346299
data_agm006346299
_cell_length_a     5.57846
_cell_length_b     5.57846
_cell_length_c     6.81976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.79285
_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 0.66667 0.33333 0.68794 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.33333 0.66667 0.31206 1.00000
  H1 H 0.66667 0.33333 0.42975 1.00000
  H2 H 0.33333 0.66667 0.57025 1.00000
  Pt1 Pt 0.16113 0.83887 0.67218 1.00000
  Pt2 Pt 0.16113 0.32226 0.67218 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.83887 0.67774 0.32782 1.00000
  Pt5 Pt 0.32226 0.16113 0.32782 1.00000
  Pt6 Pt 0.67774 0.83887 0.67218 1.00000
  Pt7 Pt 0.83887 0.16113 0.32782 1.00000
  Pt8 Pt 0.00000 0.50000 0.00000 1.00000
  Pt9 Pt 0.50000 0.00000 0.00000 1.00000
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