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ZrCdF6

Alexandria ALEX

Alex-ID: agm070984091 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
ZrCdF6
Alex-ID
agm070984091
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
938.09
ų
Cell a
9.7892
Å
Cell b
9.7892
Å
Cell c
9.7892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCdF6
Zr
4.00 · 12.5%
Cd
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-3.3779
eV/atom
Corrected total energy
-180.0719
eV
Raw total energy
-180.0719
eV

Electronic Structure

Indirect band gap
5.4043
eV
Direct band gap
5.4043
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

ZrCdF6

Computed at

2024-08-06 19:30:03.303245

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: agm070984091).

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 agm070984091
data_agm070984091
_cell_length_a     9.78921
_cell_length_b     9.78921
_cell_length_c     9.78921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       938.08637
_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
  Zr1 Zr 0.12500 0.12500 0.12500 1.00000
  Zr2 Zr 0.37500 0.87500 0.62500 1.00000
  Zr3 Zr 0.87500 0.62500 0.37500 1.00000
  Zr4 Zr 0.62500 0.37500 0.87500 1.00000
  Cd1 Cd 0.62500 0.62500 0.62500 1.00000
  Cd2 Cd 0.87500 0.37500 0.12500 1.00000
  Cd3 Cd 0.37500 0.12500 0.87500 1.00000
  Cd4 Cd 0.12500 0.87500 0.37500 1.00000
  F1 F 0.13444 0.10444 0.33341 1.00000
  F2 F 0.36556 0.89556 0.83341 1.00000
  F3 F 0.86556 0.60444 0.16659 1.00000
  F4 F 0.63444 0.39556 0.66659 1.00000
  F5 F 0.33341 0.13444 0.10444 1.00000
  F6 F 0.83341 0.36556 0.89556 1.00000
  F7 F 0.16659 0.86556 0.60444 1.00000
  F8 F 0.66659 0.63444 0.39556 1.00000
  F9 F 0.10444 0.33341 0.13444 1.00000
  F10 F 0.89556 0.83341 0.36556 1.00000
  F11 F 0.60444 0.16659 0.86556 1.00000
  F12 F 0.39556 0.66659 0.63444 1.00000
  F13 F 0.35444 0.88444 0.41659 1.00000
  F14 F 0.14556 0.11556 0.91659 1.00000
  F15 F 0.85444 0.61556 0.58341 1.00000
  F16 F 0.64556 0.38444 0.08341 1.00000
  F17 F 0.38444 0.08341 0.64556 1.00000
  F18 F 0.61556 0.58341 0.85444 1.00000
  F19 F 0.11556 0.91659 0.14556 1.00000
  F20 F 0.88444 0.41659 0.35444 1.00000
  F21 F 0.58341 0.85444 0.61556 1.00000
  F22 F 0.08341 0.64556 0.38444 1.00000
  F23 F 0.41659 0.35444 0.88444 1.00000
  F24 F 0.91659 0.14556 0.11556 1.00000
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