Ca3Cd(I3F)2
Alexandria ALEXAlex-ID: agm071554839 · Space group: P4_332 (#212)
Basic Information
Formula
Ca3Cd(I3F)2
Alex-ID
agm071554839
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,701.48
ų
Cell a
11.9383
Å
Cell b
11.9383
Å
Cell c
11.9383
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd(I3F)2
Ca
12.00 · 25.0%
Cd
4.00 · 8.3%
I
24.00 · 50.0%
F
8.00 · 16.7%
Energy & Stability
Energy above hull
0.1034
eV/atom
Formation energy
-1.9182
eV/atom
Corrected total energy
-168.3593
eV
Raw total energy
-168.3593
eV
Electronic Structure
Indirect band gap
2.5065
eV
Direct band gap
2.5065
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_651_spg212
Decomposition
CaI2 CdI2 CaF2
Computed at
2024-09-12 02:37:08.418446
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: agm071554839).
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 agm071554839
data_agm071554839
_cell_length_a 11.93830
_cell_length_b 11.93830
_cell_length_c 11.93830
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1701.48240
_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
Ca1 Ca 0.62500 0.09810 0.15190 1.00000
Ca2 Ca 0.87500 0.90190 0.65190 1.00000
Ca3 Ca 0.37500 0.59810 0.34810 1.00000
Ca4 Ca 0.12500 0.40190 0.84810 1.00000
Ca5 Ca 0.15190 0.62500 0.09810 1.00000
Ca6 Ca 0.65190 0.87500 0.90190 1.00000
Ca7 Ca 0.34810 0.37500 0.59810 1.00000
Ca8 Ca 0.84810 0.12500 0.40190 1.00000
Ca9 Ca 0.09810 0.15190 0.62500 1.00000
Ca10 Ca 0.90190 0.65190 0.87500 1.00000
Ca11 Ca 0.59810 0.34810 0.37500 1.00000
Ca12 Ca 0.40190 0.84810 0.12500 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
I1 I 0.62927 0.61972 0.36929 1.00000
I2 I 0.87073 0.38028 0.86929 1.00000
I3 I 0.37073 0.11972 0.13071 1.00000
I4 I 0.12927 0.88028 0.63071 1.00000
I5 I 0.36929 0.62927 0.61972 1.00000
I6 I 0.86929 0.87073 0.38028 1.00000
I7 I 0.13071 0.37073 0.11972 1.00000
I8 I 0.63071 0.12927 0.88028 1.00000
I9 I 0.61972 0.36929 0.62927 1.00000
I10 I 0.38028 0.86929 0.87073 1.00000
I11 I 0.11972 0.13071 0.37073 1.00000
I12 I 0.88028 0.63071 0.12927 1.00000
I13 I 0.86972 0.37927 0.38071 1.00000
I14 I 0.63028 0.62073 0.88071 1.00000
I15 I 0.36972 0.12073 0.61929 1.00000
I16 I 0.13028 0.87927 0.11929 1.00000
I17 I 0.87927 0.11929 0.13028 1.00000
I18 I 0.12073 0.61929 0.36972 1.00000
I19 I 0.62073 0.88071 0.63028 1.00000
I20 I 0.37927 0.38071 0.86972 1.00000
I21 I 0.61929 0.36972 0.12073 1.00000
I22 I 0.11929 0.13028 0.87927 1.00000
I23 I 0.38071 0.86972 0.37927 1.00000
I24 I 0.88071 0.63028 0.62073 1.00000
F1 F 0.83665 0.83665 0.83665 1.00000
F2 F 0.66335 0.16335 0.33665 1.00000
F3 F 0.16335 0.33665 0.66335 1.00000
F4 F 0.33665 0.66335 0.16335 1.00000
F5 F 0.08665 0.58665 0.91335 1.00000
F6 F 0.41335 0.41335 0.41335 1.00000
F7 F 0.58665 0.91335 0.08665 1.00000
F8 F 0.91335 0.08665 0.58665 1.00000
