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CoMoH6

Alexandria ALEX

Alex-ID: agm011716319 · Space group: P1 (#1)

Basic Information

Formula
CoMoH6
Alex-ID
agm011716319
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
70.92
ų
Cell a
2.6337
Å
Cell b
2.6659
Å
Cell c
10.1864
Å
α angle
82.58
°
β angle
90.73
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoMoH6
Co
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
0.0647
eV/atom
Corrected total energy
-36.8754
eV
Raw total energy
-36.8754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
2.2103
Total magnetisation
0.3667
μB

Additional Information

Prototype ID

ABC6_2196_spg1

Decomposition

Mo2H3 H2 CoH

Computed at

2025-06-26 15:10:41

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: agm011716319).

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 agm011716319
data_agm011716319
_cell_length_a     2.63365
_cell_length_b     2.66592
_cell_length_c     10.18641
_cell_angle_alpha  82.58064
_cell_angle_beta   90.72510
_cell_angle_gamma  90.01887
_cell_volume       70.91547
_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 0.99708 0.78372 0.04352 1.00000
  Mo1 Mo 0.48805 0.37690 0.85483 1.00000
  H1 H 0.43992 0.04880 0.43417 1.00000
  H2 H 0.16184 0.70364 0.20502 1.00000
  H3 H 0.84584 0.70472 0.20487 1.00000
  H4 H 0.49738 0.28122 0.04937 1.00000
  H5 H 0.58947 0.15700 0.48685 1.00000
  H6 H 0.98139 0.44382 0.72080 1.00000
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