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HEAS Data Platform · Materials Science Database

CoCuNiF6

Alexandria ALEX

Alex-ID: agm005086554 · Space group: P-31c (#163)

Basic Information

Formula
CoCuNiF6
Alex-ID
agm005086554
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
207.63
ų
Cell a
5.1853
Å
Cell b
5.1853
Å
Cell c
8.9171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCuNiF6
Co
2.00 · 11.1%
Cu
2.00 · 11.1%
Ni
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-2.0431
eV/atom
Corrected total energy
-87.9576
eV
Raw total energy
-79.8816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2062
Total magnetisation
12.0002
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

CuF2 CoF2 NiF2

Computed at

2022-08-06 17:04:30.867613

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: agm005086554).

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 agm005086554
data_agm005086554
_cell_length_a     5.18526
_cell_length_b     5.18526
_cell_length_c     8.91713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.63352
_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 0.33333 0.66667 0.25000 1.00000
  Co2 Co 0.66667 0.33333 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.25000 1.00000
  Ni2 Ni 0.33333 0.66667 0.75000 1.00000
  F1 F 0.66383 0.66202 0.12847 1.00000
  F2 F 0.99820 0.33617 0.12847 1.00000
  F3 F 0.33617 0.99820 0.62847 1.00000
  F4 F 0.00180 0.66383 0.87153 1.00000
  F5 F 0.33797 0.33617 0.37153 1.00000
  F6 F 0.99820 0.66202 0.37153 1.00000
  F7 F 0.66203 0.99820 0.87153 1.00000
  F8 F 0.66383 0.00180 0.37153 1.00000
  F9 F 0.00180 0.33798 0.62847 1.00000
  F10 F 0.33797 0.00180 0.12847 1.00000
  F11 F 0.66203 0.66383 0.62847 1.00000
  F12 F 0.33617 0.33798 0.87153 1.00000
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