Ba5(Br4F)3
Alexandria ALEXAlex-ID: agm001817963 · Space group: Ia-3d (#230)
Basic Information
Formula
Ba5(Br4F)3
Alex-ID
agm001817963
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,632.29
ų
Cell a
16.7726
Å
Cell b
16.7726
Å
Cell c
16.7726
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5(Br4F)3
F
12.00 · 15.0%
Ba
20.00 · 25.0%
Br
48.00 · 60.0%
Energy & Stability
Energy above hull
0.7236
eV/atom
Formation energy
-1.4002
eV/atom
Corrected total energy
-247.8149
eV
Raw total energy
-247.8149
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
126.8658
Total magnetisation
20.5226
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
BaBrF BaBr2 Br
Computed at
2021-07-28 15:24:44.696693
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: agm001817963).
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 agm001817963
data_agm001817963
_cell_length_a 16.77261
_cell_length_b 16.77261
_cell_length_c 16.77261
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3632.28834
_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
F1 F 0.75000 0.37500 0.12500 1.00000
F2 F 0.87500 0.75000 0.12500 1.00000
F3 F 0.37500 0.75000 0.62500 1.00000
F4 F 0.25000 0.12500 0.37500 1.00000
F5 F 0.87500 0.12500 0.25000 1.00000
F6 F 0.37500 0.62500 0.25000 1.00000
F7 F 0.62500 0.37500 0.75000 1.00000
F8 F 0.12500 0.87500 0.75000 1.00000
F9 F 0.75000 0.87500 0.62500 1.00000
F10 F 0.62500 0.25000 0.37500 1.00000
F11 F 0.12500 0.25000 0.87500 1.00000
F12 F 0.25000 0.62500 0.87500 1.00000
Ba1 Ba 0.12500 0.37500 0.25000 1.00000
Ba2 Ba 0.00000 0.50000 0.00000 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Ba4 Ba 0.37500 0.25000 0.12500 1.00000
Ba5 Ba 0.50000 0.00000 0.50000 1.00000
Ba6 Ba 0.50000 0.50000 0.00000 1.00000
Ba7 Ba 0.12500 0.75000 0.37500 1.00000
Ba8 Ba 0.75000 0.12500 0.87500 1.00000
Ba9 Ba 0.75000 0.62500 0.37500 1.00000
Ba10 Ba 0.37500 0.12500 0.75000 1.00000
Ba11 Ba 0.62500 0.87500 0.25000 1.00000
Ba12 Ba 0.50000 0.50000 0.50000 1.00000
Ba13 Ba 0.50000 0.00000 0.00000 1.00000
Ba14 Ba 0.00000 0.00000 0.50000 1.00000
Ba15 Ba 0.25000 0.37500 0.62500 1.00000
Ba16 Ba 0.25000 0.87500 0.12500 1.00000
Ba17 Ba 0.00000 0.50000 0.50000 1.00000
Ba18 Ba 0.87500 0.25000 0.62500 1.00000
Ba19 Ba 0.62500 0.75000 0.87500 1.00000
Ba20 Ba 0.87500 0.62500 0.75000 1.00000
Br1 Br 0.72096 0.09171 0.03851 1.00000
Br2 Br 0.31755 0.53851 0.44680 1.00000
Br3 Br 0.96149 0.40829 0.27904 1.00000
Br4 Br 0.53851 0.22096 0.09171 1.00000
Br5 Br 0.62925 0.72096 0.68245 1.00000
Br6 Br 0.96149 0.55320 0.18245 1.00000
Br7 Br 0.31755 0.77904 0.37075 1.00000
Br8 Br 0.05320 0.87075 0.09171 1.00000
Br9 Br 0.55320 0.96149 0.68245 1.00000
Br10 Br 0.72096 0.62925 0.18245 1.00000
Br11 Br 0.77904 0.46149 0.40829 1.00000
Br12 Br 0.81755 0.94680 0.03851 1.00000
Br13 Br 0.09171 0.72096 0.53851 1.00000
Br14 Br 0.40829 0.44680 0.12925 1.00000
Br15 Br 0.12925 0.94680 0.40829 1.00000
Br16 Br 0.37075 0.09171 0.55320 1.00000
Br17 Br 0.12925 0.18245 0.22096 1.00000
Br18 Br 0.46149 0.68245 0.05320 1.00000
Br19 Br 0.81755 0.87075 0.27904 1.00000
Br20 Br 0.09171 0.37075 0.05320 1.00000
Br21 Br 0.40829 0.96149 0.77904 1.00000
Br22 Br 0.55320 0.59171 0.37075 1.00000
Br23 Br 0.94680 0.81755 0.53851 1.00000
Br24 Br 0.77904 0.31755 0.87075 1.00000
Br25 Br 0.44680 0.40829 0.62925 1.00000
Br26 Br 0.05320 0.18245 0.46149 1.00000
Br27 Br 0.22096 0.68245 0.12925 1.00000
Br28 Br 0.18245 0.12925 0.72096 1.00000
Br29 Br 0.59171 0.03851 0.22096 1.00000
Br30 Br 0.90829 0.62925 0.94680 1.00000
Br31 Br 0.53851 0.31755 0.94680 1.00000
Br32 Br 0.62925 0.90829 0.44680 1.00000
Br33 Br 0.87075 0.81755 0.77904 1.00000
Br34 Br 0.87075 0.05320 0.59171 1.00000
Br35 Br 0.90829 0.27904 0.46149 1.00000
Br36 Br 0.18245 0.05320 0.96149 1.00000
Br37 Br 0.59171 0.55320 0.87075 1.00000
Br38 Br 0.44680 0.03851 0.31755 1.00000
Br39 Br 0.27904 0.37075 0.81755 1.00000
Br40 Br 0.22096 0.53851 0.59171 1.00000
Br41 Br 0.94680 0.12925 0.90829 1.00000
Br42 Br 0.68245 0.22096 0.62925 1.00000
Br43 Br 0.46149 0.77904 0.90829 1.00000
Br44 Br 0.03851 0.44680 0.81755 1.00000
Br45 Br 0.37075 0.27904 0.31755 1.00000
Br46 Br 0.03851 0.59171 0.72096 1.00000
Br47 Br 0.68245 0.46149 0.55320 1.00000
Br48 Br 0.27904 0.90829 0.96149 1.00000
