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CuNiCl4

Alexandria ALEX

Alex-ID: agm005778988 · Space group: Imma (#74)

Basic Information

Formula
CuNiCl4
Alex-ID
agm005778988
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
255.03
ų
Cell a
6.8560
Å
Cell b
6.8171
Å
Cell c
7.2899
Å
α angle
62.12
°
β angle
61.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNiCl4
Cu
2.00 · 16.7%
Ni
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.8915
eV/atom
Corrected total energy
-40.6169
eV
Raw total energy
-40.6169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.4505
Total magnetisation
5.3738
μB

Additional Information

Prototype ID

ABC4_1859_spg74

Decomposition

NiCl2 CuCl2

Computed at

2023-07-27 23:42:03.673072

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: agm005778988).

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 agm005778988
data_agm005778988
_cell_length_a     6.85599
_cell_length_b     6.81713
_cell_length_c     7.28991
_cell_angle_alpha  62.12311
_cell_angle_beta   61.95022
_cell_angle_gamma  90.00001
_cell_volume       255.02661
_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
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.25654 0.27340 0.45320 1.00000
  Cl2 Cl 0.25461 0.26931 0.99079 1.00000
  Cl3 Cl 0.25461 0.73990 0.99079 1.00000
  Cl4 Cl 0.79026 0.27340 0.45320 1.00000
  Cl5 Cl 0.20974 0.72660 0.54680 1.00000
  Cl6 Cl 0.74539 0.73069 0.00921 1.00000
  Cl7 Cl 0.74539 0.26010 0.00921 1.00000
  Cl8 Cl 0.74346 0.72660 0.54680 1.00000
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