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ZrSnF6

Alexandria ALEX

Alex-ID: agm084009692 · Space group: C2/c (#15)

Basic Information

Formula
ZrSnF6
Alex-ID
agm084009692
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.57
ų
Cell a
6.0488
Å
Cell b
6.0488
Å
Cell c
10.9683
Å
α angle
75.33
°
β angle
104.67
°
γ angle
123.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSnF6
Zr
2.00 · 12.5%
Sn
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-3.5049
eV/atom
Corrected total energy
-98.2265
eV
Raw total energy
-98.2265
eV

Electronic Structure

Indirect band gap
4.3851
eV
Direct band gap
4.3875
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_72_spg15

Decomposition

ZrSnF6

Computed at

2025-02-24 00:34:01

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: agm084009692).

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 agm084009692
data_agm084009692
_cell_length_a     6.04883
_cell_length_b     6.04883
_cell_length_c     10.96829
_cell_angle_alpha  75.32604
_cell_angle_beta   104.67396
_cell_angle_gamma  123.48373
_cell_volume       320.57048
_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 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.74483 0.74483 0.25000 1.00000
  Sn2 Sn 0.25517 0.25517 0.75000 1.00000
  F1 F 0.90105 0.18037 0.55335 1.00000
  F2 F 0.09895 0.81963 0.44665 1.00000
  F3 F 0.18037 0.90105 0.94665 1.00000
  F4 F 0.81963 0.09895 0.05335 1.00000
  F5 F 0.32732 0.54820 0.13367 1.00000
  F6 F 0.67268 0.45180 0.86633 1.00000
  F7 F 0.54820 0.32732 0.36633 1.00000
  F8 F 0.45180 0.67268 0.63367 1.00000
  F9 F 0.16492 0.47690 0.86540 1.00000
  F10 F 0.83508 0.52310 0.13460 1.00000
  F11 F 0.47690 0.16492 0.63460 1.00000
  F12 F 0.52310 0.83508 0.36540 1.00000
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