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HEAS Data Platform · Materials Science Database

Co2Ni3H8

Alexandria ALEX

Alex-ID: agm007265453 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ni3H8
Alex-ID
agm007265453
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.79
ų
Cell a
4.5079
Å
Cell b
4.5079
Å
Cell c
4.3213
Å
α angle
96.12
°
β angle
96.12
°
γ angle
68.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni3H8
Co
2.00 · 15.4%
Ni
3.00 · 23.1%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-57.2794
eV
Raw total energy
-57.2793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
7.2079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_143_spg12

Decomposition

Ni3H4 NiH4 CoH

Computed at

2024-05-09 21:32:53.859518

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: agm007265453).

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 agm007265453
data_agm007265453
_cell_length_a     4.50786
_cell_length_b     4.50786
_cell_length_c     4.32125
_cell_angle_alpha  96.12094
_cell_angle_beta   96.12094
_cell_angle_gamma  68.08280
_cell_volume       80.78747
_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 0.32193 0.32193 0.95198 1.00000
  Co2 Co 0.67807 0.67807 0.04802 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75130 0.24870 0.50000 1.00000
  Ni3 Ni 0.24870 0.75130 0.50000 1.00000
  H1 H 0.50749 0.50749 0.74848 1.00000
  H2 H 0.49251 0.49251 0.25152 1.00000
  H3 H 0.12913 0.12913 0.68105 1.00000
  H4 H 0.87087 0.87087 0.31895 1.00000
  H5 H 0.00842 0.63234 0.81953 1.00000
  H6 H 0.63234 0.00842 0.81953 1.00000
  H7 H 0.36766 0.99158 0.18047 1.00000
  H8 H 0.99158 0.36766 0.18047 1.00000
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