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CoHO2

Alexandria ALEX

Alex-ID: agm005236983 · Space group: P-1 (#2)

Basic Information

Formula
CoHO2
Alex-ID
agm005236983
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.42
ų
Cell a
4.8870
Å
Cell b
5.0544
Å
Cell c
5.9367
Å
α angle
87.56
°
β angle
85.55
°
γ angle
67.88
°

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
0.0401
eV/atom
Formation energy
-1.3269
eV/atom
Corrected total energy
-102.3495
eV
Raw total energy
-89.2352
eV

Electronic Structure

Indirect band gap
0.8192
eV
Direct band gap
1.0602
eV
DOS at Fermi level
-0.0345
Total magnetisation
3.9947
μB

Additional Information

Prototype ID

ABC2_579_spg14

Decomposition

CoHO2

Computed at

2023-05-07 03:40:25.979664

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: agm005236983).

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 agm005236983
data_agm005236983
_cell_length_a     4.88698
_cell_length_b     5.05436
_cell_length_c     5.93670
_cell_angle_alpha  87.56284
_cell_angle_beta   85.55356
_cell_angle_gamma  67.87961
_cell_volume       135.42319
_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 0.50119 0.25616 0.12745 1.00000
  Co2 Co 0.50442 0.75490 0.37751 1.00000
  Co3 Co 0.49558 0.24510 0.62249 1.00000
  Co4 Co 0.49881 0.74384 0.87255 1.00000
  H1 H 0.95406 0.77856 0.13769 1.00000
  H2 H 0.04730 0.72245 0.60684 1.00000
  H3 H 0.95270 0.27755 0.39316 1.00000
  H4 H 0.04594 0.22144 0.86231 1.00000
  O1 O 0.30018 0.66399 0.14151 1.00000
  O2 O 0.27247 0.65226 0.61655 1.00000
  O3 O 0.29610 0.16255 0.38551 1.00000
  O4 O 0.27024 0.15449 0.87405 1.00000
  O5 O 0.72976 0.84551 0.12595 1.00000
  O6 O 0.70390 0.83745 0.61449 1.00000
  O7 O 0.72753 0.34774 0.38345 1.00000
  O8 O 0.69982 0.33601 0.85849 1.00000
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