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CoHO2

Alexandria ALEX

Alex-ID: agm005257348 · Space group: P-1 (#2)

Basic Information

Formula
CoHO2
Alex-ID
agm005257348
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.09
ų
Cell a
4.8562
Å
Cell b
5.1234
Å
Cell c
5.9381
Å
α angle
90.06
°
β angle
108.17
°
γ angle
99.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoHO2
Co
4.00 · 25.0%
H
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.2960
eV/atom
Corrected total energy
-101.8563
eV
Raw total energy
-88.7419
eV

Electronic Structure

Indirect band gap
0.1926
eV
Direct band gap
0.4554
eV
DOS at Fermi level
0.1108
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2_8707_spg2

Decomposition

CoHO2

Computed at

2023-05-07 03:49:42.093563

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: agm005257348).

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 agm005257348
data_agm005257348
_cell_length_a     4.85621
_cell_length_b     5.12338
_cell_length_c     5.93812
_cell_angle_alpha  90.05961
_cell_angle_beta   108.16727
_cell_angle_gamma  99.82517
_cell_volume       138.08566
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.99075 0.50631 0.25877 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.00925 0.49369 0.74123 1.00000
  H1 H 0.54856 0.75850 0.60939 1.00000
  H2 H 0.44514 0.75019 0.09185 1.00000
  H3 H 0.55486 0.24981 0.90815 1.00000
  H4 H 0.45144 0.24150 0.39061 1.00000
  O1 O 0.77451 0.79168 0.67604 1.00000
  O2 O 0.79311 0.81243 0.19202 1.00000
  O3 O 0.78061 0.29842 0.96141 1.00000
  O4 O 0.79014 0.29176 0.45866 1.00000
  O5 O 0.20986 0.70824 0.54134 1.00000
  O6 O 0.21939 0.70158 0.03859 1.00000
  O7 O 0.20689 0.18757 0.80798 1.00000
  O8 O 0.22549 0.20832 0.32396 1.00000
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