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Cr2CoH3

Alexandria ALEX

Alex-ID: agm005757528 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr2CoH3
Alex-ID
agm005757528
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
39.76
ų
Cell a
2.6438
Å
Cell b
2.6437
Å
Cell c
5.9888
Å
α angle
102.79
°
β angle
102.79
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CoH3
Cr
2.00 · 33.3%
Co
1.00 · 16.7%
H
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.0408
eV/atom
Corrected total energy
-36.3343
eV
Raw total energy
-36.3343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.2435
Total magnetisation
2.5954
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

CoH CrH

Computed at

2023-07-09 23:12:13.287301

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: agm005757528).

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 agm005757528
data_agm005757528
_cell_length_a     2.64376
_cell_length_b     2.64373
_cell_length_c     5.98876
_cell_angle_alpha  102.78960
_cell_angle_beta   102.78973
_cell_angle_gamma  89.83002
_cell_volume       39.75975
_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 0.09960 0.10105 0.20475 1.00000
  Cr2 Cr 0.76882 0.77028 0.54323 1.00000
  Co1 Co 0.43415 0.43557 0.87395 1.00000
  H1 H 0.93438 0.93586 0.87394 1.00000
  H2 H 0.26823 0.26971 0.54197 1.00000
  H3 H 0.60017 0.60165 0.20592 1.00000
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