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CrCo2MoH8

Alexandria ALEX

Alex-ID: agm007757176 · Space group: R-3m (#166)

Basic Information

Formula
CrCo2MoH8
Alex-ID
agm007757176
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
73.16
ų
Cell a
7.0034
Å
Cell b
7.0034
Å
Cell c
7.0034
Å
α angle
29.38
°
β angle
29.38
°
γ angle
29.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCo2MoH8
Cr
1.00 · 8.3%
Co
2.00 · 16.7%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2850
eV/atom
Formation energy
0.2392
eV/atom
Corrected total energy
-57.7491
eV
Raw total energy
-57.7491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9349
Total magnetisation
2.9493
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

Mo2H3 CrH CoH H2

Computed at

2024-02-08 00:02:55

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: agm007757176).

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 agm007757176
data_agm007757176
_cell_length_a     7.00337
_cell_length_b     7.00337
_cell_length_c     7.00337
_cell_angle_alpha  29.37851
_cell_angle_beta   29.37851
_cell_angle_gamma  29.37851
_cell_volume       73.15863
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.73774 0.73774 0.73774 1.00000
  Co2 Co 0.26226 0.26226 0.26226 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  H1 H 0.81936 0.81936 0.81936 1.00000
  H2 H 0.24704 0.24704 0.73473 1.00000
  H3 H 0.18064 0.18064 0.18064 1.00000
  H4 H 0.24704 0.73473 0.24704 1.00000
  H5 H 0.75296 0.26527 0.75296 1.00000
  H6 H 0.73473 0.24704 0.24704 1.00000
  H7 H 0.26527 0.75296 0.75296 1.00000
  H8 H 0.75296 0.75296 0.26527 1.00000
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