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CrCo5H11

Alexandria ALEX

Alex-ID: agm006554265 · Space group: C2/m (#12)

Basic Information

Formula
CrCo5H11
Alex-ID
agm006554265
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.14
ų
Cell a
4.9294
Å
Cell b
4.9294
Å
Cell c
4.7330
Å
α angle
76.86
°
β angle
76.86
°
γ angle
97.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCo5H11
Cr
1.00 · 5.9%
Co
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
0.1140
eV/atom
Corrected total energy
-78.9407
eV
Raw total energy
-78.9407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.6368
Total magnetisation
6.3018
μB

Additional Information

Prototype ID

AB5C11_4_spg12

Decomposition

CoH H2 CrH

Computed at

2024-02-26 10:34:10

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: agm006554265).

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 agm006554265
data_agm006554265
_cell_length_a     4.92940
_cell_length_b     4.92940
_cell_length_c     4.73299
_cell_angle_alpha  76.85660
_cell_angle_beta   76.85660
_cell_angle_gamma  97.20265
_cell_volume       107.14165
_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 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.99773 0.63036 0.21065 1.00000
  Co2 Co 0.00227 0.36964 0.78935 1.00000
  Co3 Co 0.36964 0.00227 0.78935 1.00000
  Co4 Co 0.63036 0.99773 0.21065 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  H1 H 0.32091 0.32091 0.85369 1.00000
  H2 H 0.67909 0.67909 0.14631 1.00000
  H3 H 0.85857 0.31169 0.16305 1.00000
  H4 H 0.14143 0.68831 0.83695 1.00000
  H5 H 0.68831 0.14143 0.83695 1.00000
  H6 H 0.31169 0.85857 0.16305 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.16064 0.41471 0.42348 1.00000
  H9 H 0.83936 0.58529 0.57652 1.00000
  H10 H 0.58529 0.83936 0.57652 1.00000
  H11 H 0.41471 0.16064 0.42348 1.00000
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