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Na2ZrCdF8

Alexandria ALEX

Alex-ID: agm065271987 · Space group: C2 (#5)

Basic Information

Formula
Na2ZrCdF8
Alex-ID
agm065271987
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
164.92
ų
Cell a
6.5952
Å
Cell b
6.5952
Å
Cell c
5.5171
Å
α angle
66.83
°
β angle
113.17
°
γ angle
70.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZrCdF8
Na
2.00 · 16.7%
Zr
1.00 · 8.3%
Cd
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-3.3427
eV/atom
Corrected total energy
-63.5870
eV
Raw total energy
-63.5870
eV

Electronic Structure

Indirect band gap
5.0551
eV
Direct band gap
5.2058
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Na2ZrF6 CdF2

Computed at

2024-12-05 04:21:40

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: agm065271987).

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 agm065271987
data_agm065271987
_cell_length_a     6.59515
_cell_length_b     6.59515
_cell_length_c     5.51713
_cell_angle_alpha  66.82611
_cell_angle_beta   113.17389
_cell_angle_gamma  70.30554
_cell_volume       164.92489
_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 0.27519 0.27519 0.00000 1.00000
  Na2 Na 0.46822 0.46822 0.50000 1.00000
  Zr1 Zr 0.00237 0.00237 0.50000 1.00000
  Cd1 Cd 0.72915 0.72915 0.00000 1.00000
  F1 F 0.02583 0.67844 0.44412 1.00000
  F2 F 0.66438 0.18109 0.03229 1.00000
  F3 F 0.31051 0.00478 0.84766 1.00000
  F4 F 0.00478 0.31051 0.15234 1.00000
  F5 F 0.67844 0.02583 0.55588 1.00000
  F6 F 0.36904 0.79041 0.56879 1.00000
  F7 F 0.18109 0.66438 0.96771 1.00000
  F8 F 0.79041 0.36904 0.43121 1.00000
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