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Cs2ZnF3

Alexandria ALEX

Alex-ID: agm003417536 · Space group: C2/c (#15)

Basic Information

Formula
Cs2ZnF3
Alex-ID
agm003417536
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
282.23
ų
Cell a
6.1814
Å
Cell b
7.7514
Å
Cell c
6.9207
Å
α angle
106.02
°
β angle
116.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnF3
Cs
4.00 · 33.3%
Zn
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3244
eV/atom
Formation energy
-2.2967
eV/atom
Corrected total energy
-42.0660
eV
Raw total energy
-42.0660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_7_spg15

Decomposition

Cs3ZnF5 Zn CsF

Computed at

2022-02-13 02:43:28.088846

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: agm003417536).

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 agm003417536
data_agm003417536
_cell_length_a     6.18136
_cell_length_b     7.75139
_cell_length_c     6.92074
_cell_angle_alpha  106.01958
_cell_angle_beta   116.52463
_cell_angle_gamma  90.00000
_cell_volume       282.23270
_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
  Cs1 Cs 0.66291 0.58387 0.33239 1.00000
  Cs2 Cs 0.66948 0.08387 0.33239 1.00000
  Cs3 Cs 0.33052 0.91613 0.66761 1.00000
  Cs4 Cs 0.33709 0.41613 0.66761 1.00000
  Zn1 Zn 0.99329 0.75000 1.00000 1.00000
  Zn2 Zn 0.00671 0.25000 0.00000 1.00000
  F1 F 0.33525 0.25000 0.00000 1.00000
  F2 F 0.66475 0.75000 1.00000 1.00000
  F3 F 0.13259 0.06529 0.26002 1.00000
  F4 F 0.87257 0.43471 0.73998 1.00000
  F5 F 0.12743 0.56529 0.26002 1.00000
  F6 F 0.86741 0.93471 0.73998 1.00000
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