Sr3Ge(BrCl3)2
Alexandria ALEXAlex-ID: agm071496940 · Space group: P4_332 (#212)
Basic Information
Formula
Sr3Ge(BrCl3)2
Alex-ID
agm071496940
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,832.74
ų
Cell a
12.2377
Å
Cell b
12.2377
Å
Cell c
12.2377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ge(BrCl3)2
Sr
12.00 · 25.0%
Ge
4.00 · 8.3%
Br
8.00 · 16.7%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0684
eV/atom
Formation energy
-2.2325
eV/atom
Corrected total energy
-189.3784
eV
Raw total energy
-189.3784
eV
Electronic Structure
Indirect band gap
4.3011
eV
Direct band gap
4.3081
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_651_spg212
Decomposition
GeBr2 SrCl2
Computed at
2024-09-09 17:00:02.552829
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: agm071496940).
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 agm071496940
data_agm071496940
_cell_length_a 12.23771
_cell_length_b 12.23771
_cell_length_c 12.23771
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1832.74037
_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
Sr1 Sr 0.12500 0.35700 0.89300 1.00000
Sr2 Sr 0.37500 0.64300 0.39300 1.00000
Sr3 Sr 0.87500 0.85700 0.60700 1.00000
Sr4 Sr 0.62500 0.14300 0.10700 1.00000
Sr5 Sr 0.89300 0.12500 0.35700 1.00000
Sr6 Sr 0.39300 0.37500 0.64300 1.00000
Sr7 Sr 0.60700 0.87500 0.85700 1.00000
Sr8 Sr 0.10700 0.62500 0.14300 1.00000
Sr9 Sr 0.35700 0.89300 0.12500 1.00000
Sr10 Sr 0.64300 0.39300 0.37500 1.00000
Sr11 Sr 0.85700 0.60700 0.87500 1.00000
Sr12 Sr 0.14300 0.10700 0.62500 1.00000
Ge1 Ge 0.62500 0.62500 0.62500 1.00000
Ge2 Ge 0.87500 0.37500 0.12500 1.00000
Ge3 Ge 0.37500 0.12500 0.87500 1.00000
Ge4 Ge 0.12500 0.87500 0.37500 1.00000
Br1 Br 0.85889 0.85889 0.85889 1.00000
Br2 Br 0.64111 0.14111 0.35889 1.00000
Br3 Br 0.14111 0.35889 0.64111 1.00000
Br4 Br 0.35889 0.64111 0.14111 1.00000
Br5 Br 0.10889 0.60889 0.89111 1.00000
Br6 Br 0.39111 0.39111 0.39111 1.00000
Br7 Br 0.60889 0.89111 0.10889 1.00000
Br8 Br 0.89111 0.10889 0.60889 1.00000
Cl1 Cl 0.40379 0.61432 0.62756 1.00000
Cl2 Cl 0.09621 0.38568 0.12756 1.00000
Cl3 Cl 0.59621 0.11432 0.87244 1.00000
Cl4 Cl 0.90379 0.88568 0.37244 1.00000
Cl5 Cl 0.62756 0.40379 0.61432 1.00000
Cl6 Cl 0.12756 0.09621 0.38568 1.00000
Cl7 Cl 0.87244 0.59621 0.11432 1.00000
Cl8 Cl 0.37244 0.90379 0.88568 1.00000
Cl9 Cl 0.61432 0.62756 0.40379 1.00000
Cl10 Cl 0.38568 0.12756 0.09621 1.00000
Cl11 Cl 0.11432 0.87244 0.59621 1.00000
Cl12 Cl 0.88568 0.37244 0.90379 1.00000
Cl13 Cl 0.86432 0.15379 0.12244 1.00000
Cl14 Cl 0.63568 0.84621 0.62244 1.00000
Cl15 Cl 0.36432 0.34621 0.87756 1.00000
Cl16 Cl 0.13568 0.65379 0.37756 1.00000
Cl17 Cl 0.65379 0.37756 0.13568 1.00000
Cl18 Cl 0.34621 0.87756 0.36432 1.00000
Cl19 Cl 0.84621 0.62244 0.63568 1.00000
Cl20 Cl 0.15379 0.12244 0.86432 1.00000
Cl21 Cl 0.87756 0.36432 0.34621 1.00000
Cl22 Cl 0.37756 0.13568 0.65379 1.00000
Cl23 Cl 0.12244 0.86432 0.15379 1.00000
Cl24 Cl 0.62244 0.63568 0.84621 1.00000
