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HEAS Data Platform · Materials Science Database

Co6NiH5

Alexandria ALEX

Alex-ID: agm007348049 · Space group: P-1 (#2)

Basic Information

Formula
Co6NiH5
Alex-ID
agm007348049
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.61
ų
Cell a
4.4774
Å
Cell b
4.4848
Å
Cell c
4.4805
Å
α angle
99.68
°
β angle
99.66
°
γ angle
99.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6NiH5
Co
6.00 · 50.0%
Ni
1.00 · 8.3%
H
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-64.9921
eV
Raw total energy
-64.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
8.8612
Total magnetisation
8.2222
μB

Additional Information

Prototype ID

AB5C6_97_spg2

Decomposition

Co3H2 NiH

Computed at

2024-11-05 10:53:53.462396

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: agm007348049).

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 agm007348049
data_agm007348049
_cell_length_a     4.47745
_cell_length_b     4.48483
_cell_length_c     4.48053
_cell_angle_alpha  99.68381
_cell_angle_beta   99.66252
_cell_angle_gamma  99.74807
_cell_volume       85.60594
_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 0.85884 0.43296 0.72227 1.00000
  Co2 Co 0.57370 0.29381 0.13582 1.00000
  Co3 Co 0.71391 0.85266 0.42696 1.00000
  Co4 Co 0.28609 0.14734 0.57304 1.00000
  Co5 Co 0.42630 0.70619 0.86418 1.00000
  Co6 Co 0.14116 0.56704 0.27773 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.93020 0.21358 0.36297 1.00000
  H2 H 0.63733 0.07157 0.78174 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  H4 H 0.36267 0.92843 0.21826 1.00000
  H5 H 0.06980 0.78642 0.63703 1.00000
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