Ge3(PBr3)2
Alexandria ALEXAlex-ID: agm071345192 · Space group: P4_332 (#212)
Basic Information
Formula
Ge3(PBr3)2
Alex-ID
agm071345192
Elements
3
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,501.19
ų
Cell a
11.4502
Å
Cell b
11.4502
Å
Cell c
11.4502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ge3(PBr3)2
Ge
12.00 · 27.3%
P
8.00 · 18.2%
Br
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0813
eV/atom
Formation energy
-0.3756
eV/atom
Corrected total energy
-155.3625
eV
Raw total energy
-155.3625
eV
Electronic Structure
Indirect band gap
2.0410
eV
Direct band gap
2.0930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C6_800_spg212
Decomposition
P GeBr2
Computed at
2024-09-10 11:17:46.846415
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: agm071345192).
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 agm071345192
data_agm071345192
_cell_length_a 11.45016
_cell_length_b 11.45016
_cell_length_c 11.45016
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1501.18722
_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
Ge1 Ge 0.62500 0.07407 0.17593 1.00000
Ge2 Ge 0.87500 0.92593 0.67593 1.00000
Ge3 Ge 0.37500 0.57407 0.32407 1.00000
Ge4 Ge 0.12500 0.42593 0.82407 1.00000
Ge5 Ge 0.17593 0.62500 0.07407 1.00000
Ge6 Ge 0.67593 0.87500 0.92593 1.00000
Ge7 Ge 0.32407 0.37500 0.57407 1.00000
Ge8 Ge 0.82407 0.12500 0.42593 1.00000
Ge9 Ge 0.07407 0.17593 0.62500 1.00000
Ge10 Ge 0.92593 0.67593 0.87500 1.00000
Ge11 Ge 0.57407 0.32407 0.37500 1.00000
Ge12 Ge 0.42593 0.82407 0.12500 1.00000
P1 P 0.88041 0.88041 0.88041 1.00000
P2 P 0.61959 0.11959 0.38041 1.00000
P3 P 0.11959 0.38041 0.61959 1.00000
P4 P 0.38041 0.61959 0.11959 1.00000
P5 P 0.13041 0.63041 0.86959 1.00000
P6 P 0.36959 0.36959 0.36959 1.00000
P7 P 0.63041 0.86959 0.13041 1.00000
P8 P 0.86959 0.13041 0.63041 1.00000
Br1 Br 0.92249 0.28961 0.35438 1.00000
Br2 Br 0.57751 0.71039 0.85438 1.00000
Br3 Br 0.07751 0.78961 0.14562 1.00000
Br4 Br 0.42249 0.21039 0.64562 1.00000
Br5 Br 0.35438 0.92249 0.28961 1.00000
Br6 Br 0.85438 0.57751 0.71039 1.00000
Br7 Br 0.14562 0.07751 0.78961 1.00000
Br8 Br 0.64562 0.42249 0.21039 1.00000
Br9 Br 0.28961 0.35438 0.92249 1.00000
Br10 Br 0.71039 0.85438 0.57751 1.00000
Br11 Br 0.78961 0.14562 0.07751 1.00000
Br12 Br 0.21039 0.64562 0.42249 1.00000
Br13 Br 0.53961 0.67249 0.39562 1.00000
Br14 Br 0.96039 0.32751 0.89562 1.00000
Br15 Br 0.03961 0.82751 0.60438 1.00000
Br16 Br 0.46039 0.17249 0.10438 1.00000
Br17 Br 0.17249 0.10438 0.46039 1.00000
Br18 Br 0.82751 0.60438 0.03961 1.00000
Br19 Br 0.32751 0.89562 0.96039 1.00000
Br20 Br 0.67249 0.39562 0.53961 1.00000
Br21 Br 0.60438 0.03961 0.82751 1.00000
Br22 Br 0.10438 0.46039 0.17249 1.00000
Br23 Br 0.39562 0.53961 0.67249 1.00000
Br24 Br 0.89562 0.96039 0.32751 1.00000
