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Co(NiH2)3

Alexandria ALEX

Alex-ID: agm007332873 · Space group: P2_1/c (#14)

Basic Information

Formula
Co(NiH2)3
Alex-ID
agm007332873
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
122.57
ų
Cell a
3.9592
Å
Cell b
3.9510
Å
Cell c
8.8208
Å
α angle
62.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(NiH2)3
Co
2.00 · 10.0%
Ni
6.00 · 30.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-88.4702
eV
Raw total energy
-88.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1738_spg14

Decomposition

Ni3H4 NiH4 CoH

Computed at

2024-05-04 03:36:08.091067

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: agm007332873).

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 agm007332873
data_agm007332873
_cell_length_a     3.95925
_cell_length_b     3.95096
_cell_length_c     8.82076
_cell_angle_alpha  62.65842
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.56714
_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 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.01163 0.75437 0.74977 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.98837 0.24563 0.25023 1.00000
  Ni4 Ni 0.48837 0.75437 0.24977 1.00000
  Ni5 Ni 0.00000 0.50000 0.50000 1.00000
  Ni6 Ni 0.51163 0.24563 0.75023 1.00000
  H1 H 0.75960 0.86302 0.88590 1.00000
  H2 H 0.74901 0.11537 0.62417 1.00000
  H3 H 0.73882 0.37955 0.36720 1.00000
  H4 H 0.26118 0.62045 0.63280 1.00000
  H5 H 0.25099 0.88463 0.37583 1.00000
  H6 H 0.24040 0.13698 0.11410 1.00000
  H7 H 0.74040 0.86302 0.38590 1.00000
  H8 H 0.75099 0.11537 0.12417 1.00000
  H9 H 0.76118 0.37955 0.86720 1.00000
  H10 H 0.23882 0.62045 0.13280 1.00000
  H11 H 0.24901 0.88463 0.87583 1.00000
  H12 H 0.25960 0.13698 0.61410 1.00000
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