Sr5(ICl4)3
Alexandria ALEXAlex-ID: agm001821189 · Space group: Ia-3d (#230)
Basic Information
Formula
Sr5(ICl4)3
Alex-ID
agm001821189
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,164.69
ų
Cell a
16.0196
Å
Cell b
16.0196
Å
Cell c
16.0196
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr5(ICl4)3
I
12.00 · 15.0%
Sr
20.00 · 25.0%
Cl
48.00 · 60.0%
Energy & Stability
Energy above hull
0.3243
eV/atom
Formation energy
-1.9244
eV/atom
Corrected total energy
-266.5249
eV
Raw total energy
-266.5249
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7444
Total magnetisation
20.5798
μB
Additional Information
Prototype ID
A3B5C12_38_spg230
Decomposition
ICl I SrCl2
Computed at
2021-07-22 10:27:22.894135
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: agm001821189).
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 agm001821189
data_agm001821189
_cell_length_a 16.01957
_cell_length_b 16.01957
_cell_length_c 16.01957
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3164.68891
_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
I1 I 0.75000 0.37500 0.12500 1.00000
I2 I 0.87500 0.75000 0.12500 1.00000
I3 I 0.37500 0.75000 0.62500 1.00000
I4 I 0.25000 0.12500 0.37500 1.00000
I5 I 0.87500 0.12500 0.25000 1.00000
I6 I 0.37500 0.62500 0.25000 1.00000
I7 I 0.62500 0.37500 0.75000 1.00000
I8 I 0.12500 0.87500 0.75000 1.00000
I9 I 0.75000 0.87500 0.62500 1.00000
I10 I 0.62500 0.25000 0.37500 1.00000
I11 I 0.12500 0.25000 0.87500 1.00000
I12 I 0.25000 0.62500 0.87500 1.00000
Sr1 Sr 0.12500 0.37500 0.25000 1.00000
Sr2 Sr 0.00000 0.50000 0.00000 1.00000
Sr3 Sr 0.00000 0.00000 0.00000 1.00000
Sr4 Sr 0.37500 0.25000 0.12500 1.00000
Sr5 Sr 0.50000 0.00000 0.50000 1.00000
Sr6 Sr 0.50000 0.50000 0.00000 1.00000
Sr7 Sr 0.12500 0.75000 0.37500 1.00000
Sr8 Sr 0.75000 0.12500 0.87500 1.00000
Sr9 Sr 0.75000 0.62500 0.37500 1.00000
Sr10 Sr 0.37500 0.12500 0.75000 1.00000
Sr11 Sr 0.62500 0.87500 0.25000 1.00000
Sr12 Sr 0.50000 0.50000 0.50000 1.00000
Sr13 Sr 0.50000 0.00000 0.00000 1.00000
Sr14 Sr 0.00000 0.00000 0.50000 1.00000
Sr15 Sr 0.25000 0.37500 0.62500 1.00000
Sr16 Sr 0.25000 0.87500 0.12500 1.00000
Sr17 Sr 0.00000 0.50000 0.50000 1.00000
Sr18 Sr 0.87500 0.25000 0.62500 1.00000
Sr19 Sr 0.62500 0.75000 0.87500 1.00000
Sr20 Sr 0.87500 0.62500 0.75000 1.00000
Cl1 Cl 0.61119 0.14245 0.94564 1.00000
Cl2 Cl 0.33445 0.44564 0.30319 1.00000
Cl3 Cl 0.05436 0.35755 0.38881 1.00000
Cl4 Cl 0.44564 0.11119 0.14245 1.00000
Cl5 Cl 0.46875 0.61119 0.66555 1.00000
Cl6 Cl 0.05436 0.69681 0.16555 1.00000
Cl7 Cl 0.33445 0.88881 0.53125 1.00000
Cl8 Cl 0.19681 0.03125 0.14245 1.00000
Cl9 Cl 0.69681 0.05436 0.66555 1.00000
Cl10 Cl 0.61119 0.46875 0.16555 1.00000
Cl11 Cl 0.88881 0.55436 0.35755 1.00000
Cl12 Cl 0.83445 0.80319 0.94564 1.00000
Cl13 Cl 0.14245 0.61119 0.44564 1.00000
Cl14 Cl 0.35755 0.30319 0.96875 1.00000
Cl15 Cl 0.96875 0.80319 0.35755 1.00000
Cl16 Cl 0.53125 0.14245 0.69681 1.00000
Cl17 Cl 0.96875 0.16555 0.11119 1.00000
Cl18 Cl 0.55436 0.66555 0.19681 1.00000
Cl19 Cl 0.83445 0.03125 0.38881 1.00000
Cl20 Cl 0.14245 0.53125 0.19681 1.00000
Cl21 Cl 0.35755 0.05436 0.88881 1.00000
Cl22 Cl 0.69681 0.64245 0.53125 1.00000
Cl23 Cl 0.80319 0.83445 0.44564 1.00000
Cl24 Cl 0.88881 0.33445 0.03125 1.00000
Cl25 Cl 0.30319 0.35755 0.46875 1.00000
Cl26 Cl 0.19681 0.16555 0.55436 1.00000
Cl27 Cl 0.11119 0.66555 0.96875 1.00000
Cl28 Cl 0.16555 0.96875 0.61119 1.00000
Cl29 Cl 0.64245 0.94564 0.11119 1.00000
Cl30 Cl 0.85755 0.46875 0.80319 1.00000
Cl31 Cl 0.44564 0.33445 0.80319 1.00000
Cl32 Cl 0.46875 0.85755 0.30319 1.00000
Cl33 Cl 0.03125 0.83445 0.88881 1.00000
Cl34 Cl 0.03125 0.19681 0.64245 1.00000
Cl35 Cl 0.85755 0.38881 0.55436 1.00000
Cl36 Cl 0.16555 0.19681 0.05436 1.00000
Cl37 Cl 0.64245 0.69681 0.03125 1.00000
Cl38 Cl 0.30319 0.94564 0.33445 1.00000
Cl39 Cl 0.38881 0.53125 0.83445 1.00000
Cl40 Cl 0.11119 0.44564 0.64245 1.00000
Cl41 Cl 0.80319 0.96875 0.85755 1.00000
Cl42 Cl 0.66555 0.11119 0.46875 1.00000
Cl43 Cl 0.55436 0.88881 0.85755 1.00000
Cl44 Cl 0.94564 0.30319 0.83445 1.00000
Cl45 Cl 0.53125 0.38881 0.33445 1.00000
Cl46 Cl 0.94564 0.64245 0.61119 1.00000
Cl47 Cl 0.66555 0.55436 0.69681 1.00000
Cl48 Cl 0.38881 0.85755 0.05436 1.00000
