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NaCu7F12

Alexandria ALEX

Alex-ID: agm003701262 · Space group: Im-3 (#204)

Basic Information

Formula
NaCu7F12
Alex-ID
agm003701262
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
239.84
ų
Cell a
6.7792
Å
Cell b
6.7792
Å
Cell c
6.7792
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu7F12
Na
1.00 · 5.0%
Cu
7.00 · 35.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.7713
eV/atom
Corrected total energy
-82.9120
eV
Raw total energy
-82.9120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8951
Total magnetisation
4.0182
μB

Additional Information

Prototype ID

AB7C12_1_spg204

Decomposition

Na3Cu5F12 Cu7F12 Cu

Computed at

2022-04-13 16:45:50.808942

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: agm003701262).

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 agm003701262
data_agm003701262
_cell_length_a     6.77924
_cell_length_b     6.77924
_cell_length_c     6.77924
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       239.83977
_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
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Cu5 Cu 0.50000 0.00000 0.00000 1.00000
  Cu6 Cu 0.50000 0.50000 0.50000 1.00000
  Cu7 Cu 0.00000 0.50000 0.00000 1.00000
  F1 F 0.31035 0.17277 0.48312 1.00000
  F2 F 0.31035 0.82723 0.13758 1.00000
  F3 F 0.68965 0.82723 0.51688 1.00000
  F4 F 0.68965 0.17277 0.86242 1.00000
  F5 F 0.48312 0.31035 0.17277 1.00000
  F6 F 0.86242 0.68965 0.17277 1.00000
  F7 F 0.51688 0.68965 0.82723 1.00000
  F8 F 0.13758 0.31035 0.82723 1.00000
  F9 F 0.82723 0.13758 0.31035 1.00000
  F10 F 0.17277 0.86242 0.68965 1.00000
  F11 F 0.17277 0.48312 0.31035 1.00000
  F12 F 0.82723 0.51688 0.68965 1.00000
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