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Co2H8Pt3

Alexandria ALEX

Alex-ID: agm007265830 · Space group: P-1 (#2)

Basic Information

Formula
Co2H8Pt3
Alex-ID
agm007265830
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.58
ų
Cell a
4.7247
Å
Cell b
4.6328
Å
Cell c
5.3057
Å
α angle
88.74
°
β angle
72.83
°
γ angle
81.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2H8Pt3
Co
2.00 · 15.4%
H
8.00 · 61.5%
Pt
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-58.0628
eV
Raw total energy
-58.0628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
4.9912
Total magnetisation
2.2619
μB

Additional Information

Prototype ID

A2B3C8_1028_spg2

Decomposition

CoH H3Pt Co3Pt

Computed at

2024-03-26 07:47:08.276751

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: agm007265830).

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 agm007265830
data_agm007265830
_cell_length_a     4.72468
_cell_length_b     4.63284
_cell_length_c     5.30573
_cell_angle_alpha  88.74346
_cell_angle_beta   72.83034
_cell_angle_gamma  81.07181
_cell_volume       109.58043
_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 0.49979 0.74705 0.61538 1.00000
  Co2 Co 0.50021 0.25295 0.38462 1.00000
  H1 H 0.26961 0.61634 0.88911 1.00000
  H2 H 0.73039 0.38366 0.11089 1.00000
  H3 H 0.79636 0.78304 0.78000 1.00000
  H4 H 0.20364 0.21696 0.22000 1.00000
  H5 H 0.24125 0.10834 0.69365 1.00000
  H6 H 0.73174 0.35242 0.54713 1.00000
  H7 H 0.26826 0.64758 0.45287 1.00000
  H8 H 0.75875 0.89166 0.30635 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.43567 0.25951 0.89527 1.00000
  Pt3 Pt 0.56433 0.74049 0.10473 1.00000
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