Navigation

HEAS Data Platform · Materials Science Database

NaCrCuF6

Alexandria ALEX

Alex-ID: agm005086643 · Space group: P-31c (#163)

Basic Information

Formula
NaCrCuF6
Alex-ID
agm005086643
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
237.77
ų
Cell a
5.2920
Å
Cell b
5.2920
Å
Cell c
9.8038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrCuF6
Na
2.00 · 11.1%
Cr
2.00 · 11.1%
Cu
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-2.6271
eV/atom
Corrected total energy
-94.5393
eV
Raw total energy
-90.5133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4964
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

NaCrF4 CuF2

Computed at

2022-08-07 07:20:40.428185

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: agm005086643).

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 agm005086643
data_agm005086643
_cell_length_a     5.29197
_cell_length_b     5.29197
_cell_length_c     9.80379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       237.77129
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.66667 0.33333 0.25000 1.00000
  Cr2 Cr 0.33333 0.66667 0.75000 1.00000
  Cu1 Cu 0.33333 0.66667 0.25000 1.00000
  Cu2 Cu 0.66667 0.33333 0.75000 1.00000
  F1 F 0.64681 0.63222 0.14118 1.00000
  F2 F 0.98541 0.35319 0.14118 1.00000
  F3 F 0.35319 0.98541 0.64118 1.00000
  F4 F 0.01459 0.64681 0.85882 1.00000
  F5 F 0.36778 0.35319 0.35882 1.00000
  F6 F 0.98541 0.63222 0.35882 1.00000
  F7 F 0.63222 0.98541 0.85882 1.00000
  F8 F 0.64681 0.01459 0.35882 1.00000
  F9 F 0.01459 0.36778 0.64118 1.00000
  F10 F 0.36778 0.01459 0.14118 1.00000
  F11 F 0.63222 0.64681 0.64118 1.00000
  F12 F 0.35319 0.36778 0.85882 1.00000
Get direct link