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Co4NiH8

Alexandria ALEX

Alex-ID: agm006538020 · Space group: C2/m (#12)

Basic Information

Formula
Co4NiH8
Alex-ID
agm006538020
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.91
ų
Cell a
4.9455
Å
Cell b
4.9455
Å
Cell c
6.2072
Å
α angle
47.41
°
β angle
47.41
°
γ angle
59.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4NiH8
Co
4.00 · 30.8%
Ni
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
0.0566
eV/atom
Corrected total energy
-59.4610
eV
Raw total energy
-59.4610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.2657
Total magnetisation
4.2840
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

NiH4 CoH

Computed at

2024-02-29 15:25:31.454749

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: agm006538020).

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 agm006538020
data_agm006538020
_cell_length_a     4.94551
_cell_length_b     4.94551
_cell_length_c     6.20719
_cell_angle_alpha  47.41070
_cell_angle_beta   47.41070
_cell_angle_gamma  59.32249
_cell_volume       81.90511
_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
  Co1 Co 0.75191 0.24809 0.50000 1.00000
  Co2 Co 0.24809 0.75191 0.50000 1.00000
  Co3 Co 0.83841 0.83841 0.32536 1.00000
  Co4 Co 0.16159 0.16159 0.67464 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  H1 H 0.58458 0.03867 0.14918 1.00000
  H2 H 0.03867 0.58458 0.14918 1.00000
  H3 H 0.48878 0.48878 0.31764 1.00000
  H4 H 0.07190 0.07190 0.25483 1.00000
  H5 H 0.92810 0.92810 0.74517 1.00000
  H6 H 0.51122 0.51122 0.68236 1.00000
  H7 H 0.96133 0.41542 0.85082 1.00000
  H8 H 0.41542 0.96133 0.85082 1.00000
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