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HEAS Data Platform · Materials Science Database

CaCo2NiH8

Alexandria ALEX

Alex-ID: agm007455674 · Space group: C2 (#5)

Basic Information

Formula
CaCo2NiH8
Alex-ID
agm007455674
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
89.25
ų
Cell a
4.3104
Å
Cell b
4.3104
Å
Cell c
7.2514
Å
α angle
55.44
°
β angle
55.44
°
γ angle
62.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCo2NiH8
Ca
1.00 · 8.3%
Co
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.2016
eV/atom
Corrected total energy
-50.3705
eV
Raw total energy
-50.3705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
4.8760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

NiH4 Ca(NiH3)2 Ca3(CoH6)2 CoH

Computed at

2024-05-04 04:08:08.106029

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: agm007455674).

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 agm007455674
data_agm007455674
_cell_length_a     4.31042
_cell_length_b     4.31042
_cell_length_c     7.25143
_cell_angle_alpha  55.44470
_cell_angle_beta   55.44470
_cell_angle_gamma  62.12841
_cell_volume       89.24933
_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 0.96894 0.03106 0.00000 1.00000
  Co1 Co 0.37134 0.46959 0.38930 1.00000
  Co2 Co 0.53041 0.62866 0.61070 1.00000
  Ni1 Ni 0.95635 0.04365 0.50000 1.00000
  H1 H 0.43862 0.53181 0.87354 1.00000
  H2 H 0.95887 0.75893 0.39476 1.00000
  H3 H 0.46819 0.56138 0.12646 1.00000
  H4 H 0.24107 0.04113 0.60524 1.00000
  H5 H 0.82086 0.36198 0.27082 1.00000
  H6 H 0.14674 0.56610 0.66052 1.00000
  H7 H 0.43390 0.85326 0.33948 1.00000
  H8 H 0.63802 0.17914 0.72918 1.00000
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