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Co2NiCl

Alexandria ALEX

Alex-ID: agm004091983 · Space group: Cm (#8)

Basic Information

Formula
Co2NiCl
Alex-ID
agm004091983
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
64.22
ų
Cell a
3.9355
Å
Cell b
3.9355
Å
Cell c
6.1986
Å
α angle
86.38
°
β angle
86.38
°
γ angle
42.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2NiCl
Ni
1.00 · 25.0%
Co
2.00 · 50.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5574
eV/atom
Formation energy
0.1808
eV/atom
Corrected total energy
-20.5620
eV
Raw total energy
-20.5620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
5.1453
Total magnetisation
4.6055
μB

Additional Information

Prototype ID

ABC2_7244_spg8

Decomposition

Co3Ni NiCl2 Co

Computed at

2023-02-15 15:10:08

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: agm004091983).

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 agm004091983
data_agm004091983
_cell_length_a     3.93552
_cell_length_b     3.93552
_cell_length_c     6.19858
_cell_angle_alpha  86.38457
_cell_angle_beta   86.38457
_cell_angle_gamma  42.10504
_cell_volume       64.22387
_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
  Ni1 Ni 0.41879 0.41879 0.58500 1.00000
  Co1 Co 0.95619 0.95619 0.93037 1.00000
  Co2 Co 0.68971 0.68971 0.75732 1.00000
  Cl1 Cl 0.43530 0.43530 0.22732 1.00000
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