Sm3I2Br6F
Alexandria ALEXAlex-ID: agm071521250 · Space group: P4_332 (#212)
Basic Information
Formula
Sm3I2Br6F
Alex-ID
agm071521250
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,618.09
ų
Cell a
13.7825
Å
Cell b
13.7825
Å
Cell c
13.7825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm3I2Br6F
Sm
12.00 · 25.0%
I
8.00 · 16.7%
Br
24.00 · 50.0%
F
4.00 · 8.3%
Energy & Stability
Energy above hull
0.1201
eV/atom
Formation energy
-1.9467
eV/atom
Corrected total energy
-208.3580
eV
Raw total energy
-208.3580
eV
Electronic Structure
Indirect band gap
3.1553
eV
Direct band gap
3.1850
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_655_spg212
Decomposition
SmBr2F SmI3 SmBr3
Computed at
2024-09-12 06:03:42.428577
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: agm071521250).
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 agm071521250
data_agm071521250
_cell_length_a 13.78250
_cell_length_b 13.78250
_cell_length_c 13.78250
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2618.08788
_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
Sm1 Sm 0.12500 0.01026 0.23974 1.00000
Sm2 Sm 0.37500 0.98974 0.73974 1.00000
Sm3 Sm 0.87500 0.51026 0.26026 1.00000
Sm4 Sm 0.62500 0.48974 0.76026 1.00000
Sm5 Sm 0.23974 0.12500 0.01026 1.00000
Sm6 Sm 0.73974 0.37500 0.98974 1.00000
Sm7 Sm 0.26026 0.87500 0.51026 1.00000
Sm8 Sm 0.76026 0.62500 0.48974 1.00000
Sm9 Sm 0.01026 0.23974 0.12500 1.00000
Sm10 Sm 0.98974 0.73974 0.37500 1.00000
Sm11 Sm 0.51026 0.26026 0.87500 1.00000
Sm12 Sm 0.48974 0.76026 0.62500 1.00000
I1 I 0.54491 0.54491 0.54491 1.00000
I2 I 0.95509 0.45509 0.04491 1.00000
I3 I 0.45509 0.04491 0.95509 1.00000
I4 I 0.04491 0.95509 0.45509 1.00000
I5 I 0.79491 0.29491 0.20509 1.00000
I6 I 0.70509 0.70509 0.70509 1.00000
I7 I 0.29491 0.20509 0.79491 1.00000
I8 I 0.20509 0.79491 0.29491 1.00000
Br1 Br 0.82083 0.42279 0.79050 1.00000
Br2 Br 0.67917 0.57721 0.29050 1.00000
Br3 Br 0.17917 0.92279 0.70950 1.00000
Br4 Br 0.32083 0.07721 0.20950 1.00000
Br5 Br 0.79050 0.82083 0.42279 1.00000
Br6 Br 0.29050 0.67917 0.57721 1.00000
Br7 Br 0.70950 0.17917 0.92279 1.00000
Br8 Br 0.20950 0.32083 0.07721 1.00000
Br9 Br 0.42279 0.79050 0.82083 1.00000
Br10 Br 0.57721 0.29050 0.67917 1.00000
Br11 Br 0.92279 0.70950 0.17917 1.00000
Br12 Br 0.07721 0.20950 0.32083 1.00000
Br13 Br 0.67279 0.57083 0.95950 1.00000
Br14 Br 0.82721 0.42917 0.45950 1.00000
Br15 Br 0.17279 0.92917 0.04050 1.00000
Br16 Br 0.32721 0.07083 0.54050 1.00000
Br17 Br 0.07083 0.54050 0.32721 1.00000
Br18 Br 0.92917 0.04050 0.17279 1.00000
Br19 Br 0.42917 0.45950 0.82721 1.00000
Br20 Br 0.57083 0.95950 0.67279 1.00000
Br21 Br 0.04050 0.17279 0.92917 1.00000
Br22 Br 0.54050 0.32721 0.07083 1.00000
Br23 Br 0.95950 0.67279 0.57083 1.00000
Br24 Br 0.45950 0.82721 0.42917 1.00000
F1 F 0.12500 0.12500 0.12500 1.00000
F2 F 0.37500 0.87500 0.62500 1.00000
F3 F 0.87500 0.62500 0.37500 1.00000
F4 F 0.62500 0.37500 0.87500 1.00000
