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CoNi2H3

Alexandria ALEX

Alex-ID: agm003418201 · Space group: Immm (#71)

Basic Information

Formula
CoNi2H3
Alex-ID
agm003418201
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
76.87
ų
Cell a
3.6992
Å
Cell b
5.2621
Å
Cell c
4.5519
Å
α angle
106.67
°
β angle
113.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi2H3
Co
2.00 · 16.7%
Ni
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.0518
eV/atom
Corrected total energy
-57.4437
eV
Raw total energy
-57.4437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
12.5552
Total magnetisation
2.3136
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

NiH CoH

Computed at

2022-02-13 07:38:23.434582

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: agm003418201).

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 agm003418201
data_agm003418201
_cell_length_a     3.69924
_cell_length_b     5.26213
_cell_length_c     4.55192
_cell_angle_alpha  106.66758
_cell_angle_beta   113.97502
_cell_angle_gamma  90.00000
_cell_volume       76.87001
_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 0.99999 0.75000 1.00000 1.00000
  Co2 Co 0.00001 0.25000 0.00000 1.00000
  Ni1 Ni 0.66630 0.58315 0.33260 1.00000
  Ni2 Ni 0.66630 0.08315 0.33260 1.00000
  Ni3 Ni 0.33370 0.91685 0.66740 1.00000
  Ni4 Ni 0.33370 0.41685 0.66740 1.00000
  H1 H 0.49953 0.25000 1.00000 1.00000
  H2 H 0.50047 0.75000 0.00000 1.00000
  H3 H 0.15715 0.07838 0.31429 1.00000
  H4 H 0.84286 0.42162 0.68571 1.00000
  H5 H 0.15714 0.57838 0.31429 1.00000
  H6 H 0.84285 0.92162 0.68571 1.00000
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