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Ca5(CoH6)2

Alexandria ALEX

Alex-ID: agm003370189 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(CoH6)2
Alex-ID
agm003370189
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.10
ų
Cell a
5.5617
Å
Cell b
6.4036
Å
Cell c
7.1942
Å
α angle
105.73
°
β angle
90.00
°
γ angle
115.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(CoH6)2
Ca
5.00 · 26.3%
Co
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-0.4431
eV/atom
Corrected total energy
-71.5534
eV
Raw total energy
-71.5534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
4.1710
Total magnetisation
1.8459
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ca2CoH6 Co CaH2

Computed at

2022-02-06 21:15:33.640515

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: agm003370189).

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 agm003370189
data_agm003370189
_cell_length_a     5.56174
_cell_length_b     6.40359
_cell_length_c     7.19424
_cell_angle_alpha  105.73375
_cell_angle_beta   90.00000
_cell_angle_gamma  115.73868
_cell_volume       220.09612
_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
  Ca1 Ca 0.32980 0.65960 0.66058 1.00000
  Ca2 Ca 0.30619 0.61237 0.15326 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.69381 0.38763 0.84674 1.00000
  Ca5 Ca 0.67020 0.34040 0.33942 1.00000
  Co1 Co 0.75703 1.00000 0.00000 1.00000
  Co2 Co 0.24297 0.00000 0.00000 1.00000
  H1 H 0.00123 0.00245 0.14705 1.00000
  H2 H 0.10798 0.70132 0.92668 1.00000
  H3 H 0.59335 0.70132 0.92668 1.00000
  H4 H 0.08725 0.67824 0.41509 1.00000
  H5 H 0.59099 0.67824 0.41509 1.00000
  H6 H 0.50776 0.01552 0.86949 1.00000
  H7 H 0.49224 0.98448 0.13051 1.00000
  H8 H 0.91275 0.32176 0.58491 1.00000
  H9 H 0.40901 0.32176 0.58491 1.00000
  H10 H 0.89202 0.29868 0.07332 1.00000
  H11 H 0.40665 0.29868 0.07332 1.00000
  H12 H 0.99877 0.99755 0.85295 1.00000
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