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CrCoH4

Alexandria ALEX

Alex-ID: agm006708002 · Space group: P2_1/m (#11)

Basic Information

Formula
CrCoH4
Alex-ID
agm006708002
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
77.25
ų
Cell a
3.2091
Å
Cell b
4.3148
Å
Cell c
5.8166
Å
α angle
90.00
°
β angle
106.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCoH4
Cr
2.00 · 16.7%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-58.7116
eV
Raw total energy
-58.7116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
5.5967
Total magnetisation
7.8228
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

CoH H2 CrH

Computed at

2025-05-27 16:18:05

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: agm006708002).

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 agm006708002
data_agm006708002
_cell_length_a     3.20914
_cell_length_b     4.31477
_cell_length_c     5.81660
_cell_angle_alpha  90.00000
_cell_angle_beta   106.43019
_cell_angle_gamma  90.00000
_cell_volume       77.25177
_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 0.63572 0.25000 0.78137 1.00000
  Cr2 Cr 0.36428 0.75000 0.21863 1.00000
  Co1 Co 0.90141 0.25000 0.29581 1.00000
  Co2 Co 0.09859 0.75000 0.70419 1.00000
  H1 H 0.80734 0.52469 0.11028 1.00000
  H2 H 0.19266 0.47531 0.88972 1.00000
  H3 H 0.80734 0.97531 0.11028 1.00000
  H4 H 0.19266 0.02469 0.88972 1.00000
  H5 H 0.39088 0.25000 0.27560 1.00000
  H6 H 0.60912 0.75000 0.72440 1.00000
  H7 H 0.00000 0.50000 0.50000 1.00000
  H8 H 0.00000 0.00000 0.50000 1.00000
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