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CoH3Pt

Alexandria ALEX

Alex-ID: agm007408441 · Space group: P2_1/c (#14)

Basic Information

Formula
CoH3Pt
Alex-ID
agm007408441
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
143.34
ų
Cell a
4.1354
Å
Cell b
6.4046
Å
Cell c
5.5436
Å
α angle
77.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH3Pt
Co
4.00 · 20.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
0.0407
eV/atom
Corrected total energy
-90.9093
eV
Raw total energy
-90.9093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
11.4751
Total magnetisation
3.6275
μB

Additional Information

Prototype ID

ABC3_1125_spg14

Decomposition

CoH H3Pt Co3Pt

Computed at

2024-02-08 18:42:41

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: agm007408441).

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 agm007408441
data_agm007408441
_cell_length_a     4.13538
_cell_length_b     6.40456
_cell_length_c     5.54361
_cell_angle_alpha  77.49644
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.34201
_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 0.75072 0.43895 0.64033 1.00000
  Co2 Co 0.24928 0.56105 0.35967 1.00000
  Co3 Co 0.25072 0.56105 0.85967 1.00000
  Co4 Co 0.74928 0.43895 0.14033 1.00000
  H1 H 0.97668 0.35277 0.40718 1.00000
  H2 H 0.02332 0.64723 0.59282 1.00000
  H3 H 0.47668 0.64723 0.09282 1.00000
  H4 H 0.52332 0.35277 0.90718 1.00000
  H5 H 0.52060 0.35172 0.41666 1.00000
  H6 H 0.47940 0.64828 0.58334 1.00000
  H7 H 0.02060 0.64828 0.08334 1.00000
  H8 H 0.97940 0.35172 0.91666 1.00000
  H9 H 0.78877 0.12431 0.71883 1.00000
  H10 H 0.21123 0.87569 0.28117 1.00000
  H11 H 0.28877 0.87569 0.78117 1.00000
  H12 H 0.71123 0.12431 0.21883 1.00000
  Pt1 Pt 0.25200 0.15536 0.21214 1.00000
  Pt2 Pt 0.74800 0.84464 0.78786 1.00000
  Pt3 Pt 0.75200 0.84464 0.28786 1.00000
  Pt4 Pt 0.24800 0.15536 0.71214 1.00000
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