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Co3H6Pt

Alexandria ALEX

Alex-ID: agm007620120 · Space group: P1 (#1)

Basic Information

Formula
Co3H6Pt
Alex-ID
agm007620120
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
70.73
ų
Cell a
4.5899
Å
Cell b
4.6633
Å
Cell c
4.6764
Å
α angle
112.08
°
β angle
94.06
°
γ angle
124.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3H6Pt
Co
3.00 · 30.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
0.0723
eV/atom
Corrected total energy
-46.1749
eV
Raw total energy
-46.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
5.3028
Total magnetisation
2.7013
μB

Additional Information

Prototype ID

AB3C6_417_spg146

Decomposition

CoH H3Pt

Computed at

2024-03-05 14:12:35.456389

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: agm007620120).

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 agm007620120
data_agm007620120
_cell_length_a     4.58991
_cell_length_b     4.66333
_cell_length_c     4.67644
_cell_angle_alpha  112.07770
_cell_angle_beta   94.06486
_cell_angle_gamma  124.69805
_cell_volume       70.73021
_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 0.79468 0.29138 0.48836 1.00000
  Co2 Co 0.40642 0.02641 0.88189 1.00000
  Co3 Co 0.44156 0.56772 0.40460 1.00000
  H1 H 0.42259 0.84835 0.14080 1.00000
  H2 H 0.50951 0.46738 0.04592 1.00000
  H3 H 0.72679 0.06024 0.71542 1.00000
  H4 H 0.98873 0.13412 0.20980 1.00000
  H5 H 0.27046 0.56455 0.70626 1.00000
  H6 H 0.88998 0.73925 0.63812 1.00000
  Pt1 Pt 0.04825 0.80455 0.26985 1.00000
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