CsY3(SeI3)2
Alexandria ALEXAlex-ID: agm071461675 · Space group: P4_332 (#212)
Basic Information
Formula
CsY3(SeI3)2
Alex-ID
agm071461675
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,309.92
ų
Cell a
13.2190
Å
Cell b
13.2190
Å
Cell c
13.2190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsY3(SeI3)2
Cs
4.00 · 8.3%
Y
12.00 · 25.0%
Se
8.00 · 16.7%
I
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0295
eV/atom
Formation energy
-1.5622
eV/atom
Corrected total energy
-221.0981
eV
Raw total energy
-221.0981
eV
Electronic Structure
Indirect band gap
2.7681
eV
Direct band gap
2.7681
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
YSeI Cs3Y2I9 YI3
Computed at
2024-09-10 12:41:58.377567
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: agm071461675).
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 agm071461675
data_agm071461675
_cell_length_a 13.21902
_cell_length_b 13.21902
_cell_length_c 13.21902
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2309.92244
_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 0.12500 0.12500 0.12500 1.00000
Cs2 Cs 0.37500 0.87500 0.62500 1.00000
Cs3 Cs 0.87500 0.62500 0.37500 1.00000
Cs4 Cs 0.62500 0.37500 0.87500 1.00000
Y1 Y 0.12500 0.57912 0.67088 1.00000
Y2 Y 0.37500 0.42088 0.17088 1.00000
Y3 Y 0.87500 0.07912 0.82912 1.00000
Y4 Y 0.62500 0.92088 0.32912 1.00000
Y5 Y 0.67088 0.12500 0.57912 1.00000
Y6 Y 0.17088 0.37500 0.42088 1.00000
Y7 Y 0.82912 0.87500 0.07912 1.00000
Y8 Y 0.32912 0.62500 0.92088 1.00000
Y9 Y 0.57912 0.67088 0.12500 1.00000
Y10 Y 0.42088 0.17088 0.37500 1.00000
Y11 Y 0.07912 0.82912 0.87500 1.00000
Y12 Y 0.92088 0.32912 0.62500 1.00000
Se1 Se 0.37896 0.37896 0.37896 1.00000
Se2 Se 0.12104 0.62104 0.87896 1.00000
Se3 Se 0.62104 0.87896 0.12104 1.00000
Se4 Se 0.87896 0.12104 0.62104 1.00000
Se5 Se 0.62896 0.12896 0.37104 1.00000
Se6 Se 0.87104 0.87104 0.87104 1.00000
Se7 Se 0.12896 0.37104 0.62896 1.00000
Se8 Se 0.37104 0.62896 0.12896 1.00000
I1 I 0.64324 0.08958 0.81303 1.00000
I2 I 0.85676 0.91042 0.31303 1.00000
I3 I 0.35676 0.58958 0.68697 1.00000
I4 I 0.14324 0.41042 0.18697 1.00000
I5 I 0.81303 0.64324 0.08958 1.00000
I6 I 0.31303 0.85676 0.91042 1.00000
I7 I 0.68697 0.35676 0.58958 1.00000
I8 I 0.18697 0.14324 0.41042 1.00000
I9 I 0.08958 0.81303 0.64324 1.00000
I10 I 0.91042 0.31303 0.85676 1.00000
I11 I 0.58958 0.68697 0.35676 1.00000
I12 I 0.41042 0.18697 0.14324 1.00000
I13 I 0.33958 0.39324 0.93697 1.00000
I14 I 0.16042 0.60676 0.43697 1.00000
I15 I 0.83958 0.10676 0.06303 1.00000
I16 I 0.66042 0.89324 0.56303 1.00000
I17 I 0.89324 0.56303 0.66042 1.00000
I18 I 0.10676 0.06303 0.83958 1.00000
I19 I 0.60676 0.43697 0.16042 1.00000
I20 I 0.39324 0.93697 0.33958 1.00000
I21 I 0.06303 0.83958 0.10676 1.00000
I22 I 0.56303 0.66042 0.89324 1.00000
I23 I 0.93697 0.33958 0.39324 1.00000
I24 I 0.43697 0.16042 0.60676 1.00000
