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Co2H6Pt

Alexandria ALEX

Alex-ID: agm006524965 · Space group: Immm (#71)

Basic Information

Formula
Co2H6Pt
Alex-ID
agm006524965
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
54.59
ų
Cell a
5.0897
Å
Cell b
5.0897
Å
Cell c
5.0897
Å
α angle
146.04
°
β angle
131.57
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2H6Pt
Co
2.00 · 22.2%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
0.0896
eV/atom
Corrected total energy
-38.9675
eV
Raw total energy
-38.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
3.5458
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

H10Pt CoH H3Pt

Computed at

2024-02-28 07:47:19.267013

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: agm006524965).

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 agm006524965
data_agm006524965
_cell_length_a     5.08973
_cell_length_b     5.08973
_cell_length_c     5.08973
_cell_angle_alpha  146.03541
_cell_angle_beta   131.56976
_cell_angle_gamma  60.46767
_cell_volume       54.58838
_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 0.17199 0.17199 0.00000 1.00000
  Co2 Co 0.82801 0.82801 0.00000 1.00000
  H1 H 0.95650 0.68043 0.27607 1.00000
  H2 H 0.59564 0.31957 0.27607 1.00000
  H3 H 0.04350 0.31957 0.72393 1.00000
  H4 H 0.78987 0.00000 0.78987 1.00000
  H5 H 0.40436 0.68043 0.72393 1.00000
  H6 H 0.21013 0.00000 0.21013 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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