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CrCoH6

Alexandria ALEX

Alex-ID: agm076117331 · Space group: P1 (#1)

Basic Information

Formula
CrCoH6
Alex-ID
agm076117331
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
48.36
ų
Cell a
2.8702
Å
Cell b
4.6658
Å
Cell c
4.4006
Å
α angle
58.92
°
β angle
85.48
°
γ angle
73.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCoH6
Cr
1.00 · 12.5%
Co
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-35.5277
eV
Raw total energy
-35.5277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
1.8096
Total magnetisation
3.5413
μB

Additional Information

Prototype ID

ABC6_13_spg8

Decomposition

CoH H2 CrH

Computed at

2025-06-25 18:59:06

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: agm076117331).

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 agm076117331
data_agm076117331
_cell_length_a     2.87016
_cell_length_b     4.66583
_cell_length_c     4.40062
_cell_angle_alpha  58.91552
_cell_angle_beta   85.47506
_cell_angle_gamma  73.95901
_cell_volume       48.35861
_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
  Cr1 Cr 0.66614 0.72201 0.66825 1.00000
  Co1 Co 0.96820 0.01047 0.99083 1.00000
  H1 H 0.72011 0.31703 0.06356 1.00000
  H2 H 0.16805 0.66176 0.95575 1.00000
  H3 H 0.11148 0.92192 0.39946 1.00000
  H4 H 0.86542 0.36874 0.59588 1.00000
  H5 H 0.77773 0.66688 0.30609 1.00000
  H6 H 0.47286 0.08120 0.77018 1.00000
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