Navigation

HEAS Data Platform · Materials Science Database

Cu4NiF12

Alexandria ALEX

Alex-ID: agm099499990 · Space group: P1 (#1)

Basic Information

Formula
Cu4NiF12
Alex-ID
agm099499990
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
238.94
ų
Cell a
3.6037
Å
Cell b
8.1982
Å
Cell c
8.1960
Å
α angle
87.87
°
β angle
80.93
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4NiF12
Cu
4.00 · 23.5%
Ni
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-1.7067
eV/atom
Corrected total energy
-68.4849
eV
Raw total energy
-66.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.2242
Total magnetisation
3.2804
μB

Additional Information

Prototype ID

AB4C12_1106_spg1

Decomposition

Cu2F5 NiF2

Computed at

2025-04-22 04:13:41

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: agm099499990).

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 agm099499990
data_agm099499990
_cell_length_a     3.60369
_cell_length_b     8.19821
_cell_length_c     8.19599
_cell_angle_alpha  87.87085
_cell_angle_beta   80.92666
_cell_angle_gamma  89.44526
_cell_volume       238.94383
_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 0.44226 0.89610 0.00111 1.00000
  Cu2 Cu 0.36275 0.55870 0.24330 1.00000
  Cu3 Cu 0.16177 0.88208 0.51470 1.00000
  Cu4 Cu 0.66920 0.48327 0.65062 1.00000
  Ni1 Ni 0.03225 0.19359 0.80320 1.00000
  F1 F 0.46615 0.12206 0.94387 1.00000
  F2 F 0.44266 0.67360 0.01003 1.00000
  F3 F 0.34667 0.49935 0.49704 1.00000
  F4 F 0.66700 0.96954 0.47176 1.00000
  F5 F 0.08616 0.97218 0.72755 1.00000
  F6 F 0.97478 0.43453 0.81415 1.00000
  F7 F 0.92629 0.90784 0.04356 1.00000
  F8 F 0.86052 0.56216 0.25264 1.00000
  F9 F 0.58574 0.25717 0.66411 1.00000
  F10 F 0.78163 0.70034 0.62957 1.00000
  F11 F 0.39447 0.35418 0.17404 1.00000
  F12 F 0.29972 0.78331 0.30875 1.00000
Get direct link