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Cr2Co3H4

Alexandria ALEX

Alex-ID: agm005693392 · Space group: P-3m1 (#164)

Basic Information

Formula
Cr2Co3H4
Alex-ID
agm005693392
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
62.68
ų
Cell a
2.6106
Å
Cell b
2.6106
Å
Cell c
10.6200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Co3H4
Cr
2.00 · 22.2%
Co
3.00 · 33.3%
H
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.0462
eV/atom
Corrected total energy
-53.9929
eV
Raw total energy
-53.9929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.0263
Total magnetisation
2.6925
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Co3H2 CrH

Computed at

2023-06-27 03:50:07.714541

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: agm005693392).

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 agm005693392
data_agm005693392
_cell_length_a     2.61056
_cell_length_b     2.61056
_cell_length_c     10.61999
_cell_angle_alpha  90.00099
_cell_angle_beta   89.99896
_cell_angle_gamma  120.00053
_cell_volume       62.67858
_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 0.66676 0.33324 0.79587 1.00000
  Cr2 Cr 0.33324 0.66676 0.20413 1.00000
  Co1 Co 0.66660 0.33340 0.40764 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.33340 0.66660 0.59236 1.00000
  H1 H 0.33343 0.66657 0.90160 1.00000
  H2 H 0.99987 0.00013 0.30654 1.00000
  H3 H 0.00013 0.99987 0.69346 1.00000
  H4 H 0.66657 0.33343 0.09840 1.00000
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