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Co3H2

Alexandria ALEX

Alex-ID: agm006792467 · Space group: C2/c (#15)

Basic Information

Formula
Co3H2
Alex-ID
agm006792467
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
72.58
ų
Cell a
4.4603
Å
Cell b
4.4603
Å
Cell c
4.4634
Å
α angle
80.41
°
β angle
80.41
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3H2
Co
6.00 · 60.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.0166
eV/atom
Corrected total energy
-55.8674
eV
Raw total energy
-55.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.0113
Total magnetisation
8.0488
μB

Additional Information

Prototype ID

A2B3_28_spg15

Decomposition

Co3H2

Computed at

2024-10-26 20:19:27.305145

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: agm006792467).

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 agm006792467
data_agm006792467
_cell_length_a     4.46035
_cell_length_b     4.46035
_cell_length_c     4.46338
_cell_angle_alpha  80.41448
_cell_angle_beta   80.41448
_cell_angle_gamma  119.92484
_cell_volume       72.57601
_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 0.16137 0.32389 0.00385 1.00000
  Co2 Co 0.83863 0.67611 0.99615 1.00000
  Co3 Co 0.67611 0.83863 0.49615 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
  Co5 Co 0.32389 0.16137 0.50385 1.00000
  Co6 Co 0.00000 0.50000 0.50000 1.00000
  H1 H 0.41799 0.58201 0.25000 1.00000
  H2 H 0.58201 0.41799 0.75000 1.00000
  H3 H 0.25039 0.74961 0.75000 1.00000
  H4 H 0.74961 0.25039 0.25000 1.00000
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