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CaZn4F8

Alexandria ALEX

Alex-ID: agm003671256 · Space group: F-43m (#216)

Basic Information

Formula
CaZn4F8
Alex-ID
agm003671256
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
206.46
ų
Cell a
6.6341
Å
Cell b
6.6341
Å
Cell c
6.6341
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn4F8
Ca
1.00 · 7.7%
Zn
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3099
eV/atom
Formation energy
-2.4797
eV/atom
Corrected total energy
-50.7153
eV
Raw total energy
-50.7153
eV

Electronic Structure

Indirect band gap
0.0770
eV
Direct band gap
0.1000
eV
DOS at Fermi level
1.4410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_11_spg216

Decomposition

ZnF2 Zn CaF2

Computed at

2022-04-20 21:28:15.950408

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: agm003671256).

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 agm003671256
data_agm003671256
_cell_length_a     6.63411
_cell_length_b     6.63411
_cell_length_c     6.63411
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       206.45874
_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
  Ca1 Ca 0.75000 0.75000 0.75000 1.00000
  Zn1 Zn 0.88530 0.37157 0.37157 1.00000
  Zn2 Zn 0.37157 0.88530 0.37157 1.00000
  Zn3 Zn 0.37157 0.37157 0.88530 1.00000
  Zn4 Zn 0.37157 0.37157 0.37157 1.00000
  F1 F 0.56686 0.14438 0.14438 1.00000
  F2 F 0.14438 0.56686 0.14438 1.00000
  F3 F 0.14438 0.14438 0.56686 1.00000
  F4 F 0.14438 0.14438 0.14438 1.00000
  F5 F 0.15772 0.61409 0.61409 1.00000
  F6 F 0.61409 0.15772 0.61409 1.00000
  F7 F 0.61409 0.61409 0.15772 1.00000
  F8 F 0.61409 0.61409 0.61409 1.00000
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