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CoNiH

Alexandria ALEX

Alex-ID: agm005653145 · Space group: R-3m (#166)

Basic Information

Formula
CoNiH
Alex-ID
agm005653145
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
47.71
ų
Cell a
2.5588
Å
Cell b
2.5590
Å
Cell c
8.5407
Å
α angle
81.44
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNiH
Co
2.00 · 33.3%
Ni
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.0303
eV/atom
Corrected total energy
-32.4767
eV
Raw total energy
-32.4767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4724
Total magnetisation
3.6204
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

NiH Co

Computed at

2023-06-19 09:30:42.374443

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: agm005653145).

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 agm005653145
data_agm005653145
_cell_length_a     2.55883
_cell_length_b     2.55898
_cell_length_c     8.54071
_cell_angle_alpha  81.44181
_cell_angle_beta   89.99808
_cell_angle_gamma  60.00150
_cell_volume       47.71256
_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 0.15126 0.56888 0.60132 1.00000
  Co2 Co 0.56162 0.74823 0.83188 1.00000
  Ni1 Ni 0.73016 0.41119 0.33967 1.00000
  Ni2 Ni 0.98205 0.90686 0.09359 1.00000
  H1 H 0.43529 0.00069 0.45521 1.00000
  H2 H 0.27743 0.31660 0.97802 1.00000
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