Cs2ZnIn3F12
Alexandria ALEXAlex-ID: agm077628702 · Space group: R-3m (#166)
Basic Information
Formula
Cs2ZnIn3F12
Alex-ID
agm077628702
Elements
4
Sites
54
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,046.37
ų
Cell a
7.9623
Å
Cell b
7.9623
Å
Cell c
19.0579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZnIn3F12
Cs
6.00 · 11.1%
Zn
3.00 · 5.6%
In
9.00 · 16.7%
F
36.00 · 66.7%
Energy & Stability
Energy above hull
0.0319
eV/atom
Formation energy
-2.8206
eV/atom
Corrected total energy
-237.3541
eV
Raw total energy
-237.3541
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3009
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D12_604_spg166
Decomposition
CsZnInF6 CsInF4 CsIn5F12
Computed at
2025-01-09 09:35:58
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: agm077628702).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm077628702
data_agm077628702
_cell_length_a 7.96232
_cell_length_b 7.96232
_cell_length_c 19.05785
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1046.36737
_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 0.00000 0.00000 0.86510 1.00000
Cs2 Cs 0.00000 0.00000 0.13490 1.00000
Cs3 Cs 0.66667 0.33333 0.19843 1.00000
Cs4 Cs 0.66667 0.33333 0.46816 1.00000
Cs5 Cs 0.33333 0.66667 0.53184 1.00000
Cs6 Cs 0.33333 0.66667 0.80157 1.00000
Zn1 Zn 0.00000 0.00000 0.50000 1.00000
Zn2 Zn 0.66667 0.33333 0.83335 1.00000
Zn3 Zn 0.33333 0.66667 0.16665 1.00000
In1 In 0.00000 0.50076 0.00000 1.00000
In2 In 0.49924 0.49924 0.00000 1.00000
In3 In 0.50076 0.00000 0.00000 1.00000
In4 In 0.66666 0.83294 0.33332 1.00000
In5 In 0.16706 0.83371 0.33332 1.00000
In6 In 0.16629 0.33334 0.33332 1.00000
In7 In 0.33334 0.16629 0.66668 1.00000
In8 In 0.83371 0.16706 0.66668 1.00000
In9 In 0.83294 0.66666 0.66668 1.00000
F1 F 0.79460 0.20930 0.77412 1.00000
F2 F 0.20540 0.41470 0.22588 1.00000
F3 F 0.79070 0.58530 0.77412 1.00000
F4 F 0.58530 0.79070 0.22588 1.00000
F5 F 0.41470 0.20540 0.77412 1.00000
F6 F 0.20930 0.79460 0.22588 1.00000
F7 F 0.46161 0.91867 0.10743 1.00000
F8 F 0.87365 0.74801 0.55923 1.00000
F9 F 0.08133 0.54294 0.10743 1.00000
F10 F 0.25199 0.12564 0.55923 1.00000
F11 F 0.45706 0.53839 0.10743 1.00000
F12 F 0.87436 0.12635 0.55923 1.00000
F13 F 0.12635 0.87436 0.44077 1.00000
F14 F 0.53839 0.45706 0.89257 1.00000
F15 F 0.12564 0.25199 0.44077 1.00000
F16 F 0.54294 0.08133 0.89257 1.00000
F17 F 0.74801 0.87365 0.44077 1.00000
F18 F 0.91867 0.46161 0.89257 1.00000
F19 F 0.07069 0.53559 0.36262 1.00000
F20 F 0.92931 0.46491 0.63738 1.00000
F21 F 0.46441 0.53509 0.36262 1.00000
F22 F 0.53509 0.46441 0.63738 1.00000
F23 F 0.46491 0.92931 0.36262 1.00000
F24 F 0.53559 0.07069 0.63738 1.00000
F25 F 0.73739 0.86908 0.69597 1.00000
F26 F 0.59589 0.79732 0.97071 1.00000
F27 F 0.13092 0.86831 0.69597 1.00000
F28 F 0.20268 0.79857 0.97071 1.00000
F29 F 0.13169 0.26261 0.69597 1.00000
F30 F 0.20143 0.40411 0.97071 1.00000
F31 F 0.40411 0.20143 0.02929 1.00000
F32 F 0.26261 0.13169 0.30403 1.00000
F33 F 0.79857 0.20268 0.02929 1.00000
F34 F 0.86831 0.13092 0.30403 1.00000
F35 F 0.79732 0.59589 0.02929 1.00000
F36 F 0.86908 0.73739 0.30403 1.00000
