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CoNi7H6

Alexandria ALEX

Alex-ID: agm006558679 · Space group: R3 (#146)

Basic Information

Formula
CoNi7H6
Alex-ID
agm006558679
Elements
3
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
105.45
ų
Cell a
6.7289
Å
Cell b
6.7289
Å
Cell c
6.7289
Å
α angle
38.37
°
β angle
38.37
°
γ angle
38.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi7H6
Co
1.00 · 7.1%
Ni
7.00 · 50.0%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.0344
eV/atom
Corrected total energy
-67.5304
eV
Raw total energy
-67.5304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3773
Total magnetisation
2.3491
μB

Additional Information

Prototype ID

AB6C7_116_spg1

Decomposition

CoNi3 Co3Ni NiH

Computed at

2024-02-28 08:25:40.908477

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: agm006558679).

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 agm006558679
data_agm006558679
_cell_length_a     6.72895
_cell_length_b     6.72895
_cell_length_c     6.72895
_cell_angle_alpha  38.36879
_cell_angle_beta   38.36879
_cell_angle_gamma  38.36879
_cell_volume       105.44709
_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 0.99790 0.99790 0.99790 1.00000
  Ni1 Ni 0.55175 0.21786 0.88823 1.00000
  Ni2 Ni 0.77575 0.11214 0.44069 1.00000
  Ni3 Ni 0.11214 0.44069 0.77575 1.00000
  Ni4 Ni 0.66428 0.66428 0.66428 1.00000
  Ni5 Ni 0.88823 0.55175 0.21786 1.00000
  Ni6 Ni 0.21786 0.88823 0.55175 1.00000
  Ni7 Ni 0.44069 0.77575 0.11214 1.00000
  H1 H 0.38968 0.05236 0.72571 1.00000
  H2 H 0.93603 0.27110 0.61204 1.00000
  H3 H 0.27110 0.61204 0.93603 1.00000
  H4 H 0.72571 0.38968 0.05236 1.00000
  H5 H 0.05236 0.72571 0.38968 1.00000
  H6 H 0.61204 0.93603 0.27110 1.00000
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