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Co3H8Pt

Alexandria ALEX

Alex-ID: agm006509367 · Space group: C222 (#21)

Basic Information

Formula
Co3H8Pt
Alex-ID
agm006509367
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
90.85
ų
Cell a
4.4509
Å
Cell b
4.4509
Å
Cell c
5.1762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3H8Pt
Co
3.00 · 25.0%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.1032
eV/atom
Corrected total energy
-52.1389
eV
Raw total energy
-52.1389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.3025
Total magnetisation
3.2770
μB

Additional Information

Prototype ID

AB3C8_423_spg164

Decomposition

H10Pt CoH H3Pt

Computed at

2024-02-29 15:08:16.260510

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: agm006509367).

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 agm006509367
data_agm006509367
_cell_length_a     4.45091
_cell_length_b     4.45091
_cell_length_c     5.17622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.62754
_cell_volume       90.85214
_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 0.72780 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.27220 1.00000
  H1 H 0.23111 0.76889 0.00000 1.00000
  H2 H 0.22457 0.77543 0.50000 1.00000
  H3 H 0.23794 0.28148 0.26801 1.00000
  H4 H 0.28148 0.23794 0.73199 1.00000
  H5 H 0.71852 0.76206 0.73199 1.00000
  H6 H 0.76206 0.71852 0.26801 1.00000
  H7 H 0.77543 0.22457 0.50000 1.00000
  H8 H 0.76889 0.23111 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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