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CoNi3H7

Alexandria ALEX

Alex-ID: agm006453032 · Space group: Cm (#8)

Basic Information

Formula
CoNi3H7
Alex-ID
agm006453032
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
70.25
ų
Cell a
4.3236
Å
Cell b
4.3236
Å
Cell c
4.4407
Å
α angle
68.33
°
β angle
68.33
°
γ angle
72.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi3H7
Co
1.00 · 9.1%
Ni
3.00 · 27.3%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-47.2247
eV
Raw total energy
-47.2247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
4.6235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_146_spg8

Decomposition

Ni3H4 NiH4 CoH

Computed at

2024-02-28 23:49:36.369241

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: agm006453032).

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 agm006453032
data_agm006453032
_cell_length_a     4.32362
_cell_length_b     4.32362
_cell_length_c     4.44066
_cell_angle_alpha  68.32724
_cell_angle_beta   68.32724
_cell_angle_gamma  72.03074
_cell_volume       70.25225
_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 0.94381 0.94381 0.04238 1.00000
  Ni1 Ni 0.75572 0.25393 0.49792 1.00000
  Ni2 Ni 0.56132 0.56132 0.96431 1.00000
  Ni3 Ni 0.25393 0.75572 0.49792 1.00000
  H1 H 0.10614 0.10614 0.21948 1.00000
  H2 H 0.59553 0.16555 0.24522 1.00000
  H3 H 0.90747 0.32622 0.75959 1.00000
  H4 H 0.16555 0.59553 0.24522 1.00000
  H5 H 0.65994 0.65994 0.26337 1.00000
  H6 H 0.32622 0.90747 0.75959 1.00000
  H7 H 0.84936 0.84936 0.75501 1.00000
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