Ba3Y2Br12
Alexandria ALEXAlex-ID: agm005281067 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba3Y2Br12
Alex-ID
agm005281067
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,519.36
ų
Cell a
13.1868
Å
Cell b
12.8933
Å
Cell c
19.0139
Å
α angle
51.20
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3Y2Br12
Ba
12.00 · 17.6%
Y
8.00 · 11.8%
Br
48.00 · 70.6%
Energy & Stability
Energy above hull
0.0525
eV/atom
Formation energy
-2.0104
eV/atom
Corrected total energy
-291.7824
eV
Raw total energy
-291.7824
eV
Electronic Structure
Indirect band gap
3.8818
eV
Direct band gap
3.8942
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C12_9_spg14
Decomposition
YBr3 BaBr2
Computed at
2024-10-04 08:51:39
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: agm005281067).
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 agm005281067
data_agm005281067
_cell_length_a 13.18684
_cell_length_b 12.89330
_cell_length_c 19.01386
_cell_angle_alpha 51.19830
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2519.36246
_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
Ba1 Ba 0.29039 0.18227 0.29427 1.00000
Ba2 Ba 0.91602 0.27125 0.18290 1.00000
Ba3 Ba 0.51761 0.26908 0.03095 1.00000
Ba4 Ba 0.01761 0.73092 0.46905 1.00000
Ba5 Ba 0.41602 0.72875 0.31710 1.00000
Ba6 Ba 0.79039 0.81773 0.20573 1.00000
Ba7 Ba 0.20961 0.18227 0.79427 1.00000
Ba8 Ba 0.58398 0.27125 0.68290 1.00000
Ba9 Ba 0.98239 0.26908 0.53095 1.00000
Ba10 Ba 0.48239 0.73092 0.96905 1.00000
Ba11 Ba 0.08398 0.72875 0.81710 1.00000
Ba12 Ba 0.70961 0.81773 0.70573 1.00000
Y1 Y 0.65195 0.84008 0.45759 1.00000
Y2 Y 0.31413 0.68360 0.63310 1.00000
Y3 Y 0.15195 0.15992 0.04241 1.00000
Y4 Y 0.81413 0.31640 0.86690 1.00000
Y5 Y 0.18587 0.68360 0.13310 1.00000
Y6 Y 0.84805 0.84008 0.95759 1.00000
Y7 Y 0.68587 0.31640 0.36690 1.00000
Y8 Y 0.34805 0.15992 0.54241 1.00000
Br1 Br 0.70492 0.03462 0.47885 1.00000
Br2 Br 0.41043 0.40624 0.10576 1.00000
Br3 Br 0.06427 0.05269 0.34773 1.00000
Br4 Br 0.09849 0.38309 0.02221 1.00000
Br5 Br 0.31708 0.68011 0.78023 1.00000
Br6 Br 0.87299 0.56443 0.80902 1.00000
Br7 Br 0.53186 0.73686 0.61658 1.00000
Br8 Br 0.49536 0.98542 0.33751 1.00000
Br9 Br 0.81278 0.71003 0.57725 1.00000
Br10 Br 0.10686 0.65832 0.66106 1.00000
Br11 Br 0.27193 0.74129 0.46261 1.00000
Br12 Br 0.79389 0.94296 0.31827 1.00000
Br13 Br 0.29389 0.05704 0.18173 1.00000
Br14 Br 0.77193 0.25871 0.03739 1.00000
Br15 Br 0.60686 0.34168 0.83894 1.00000
Br16 Br 0.31278 0.28997 0.92275 1.00000
Br17 Br 0.99536 0.01458 0.16249 1.00000
Br18 Br 0.03186 0.26314 0.88342 1.00000
Br19 Br 0.37299 0.43557 0.69098 1.00000
Br20 Br 0.59849 0.61691 0.47779 1.00000
Br21 Br 0.81708 0.31989 0.71977 1.00000
Br22 Br 0.56427 0.94731 0.15227 1.00000
Br23 Br 0.91043 0.59376 0.39424 1.00000
Br24 Br 0.20492 0.96538 0.02115 1.00000
Br25 Br 0.79508 0.03462 0.97885 1.00000
Br26 Br 0.08957 0.40624 0.60576 1.00000
Br27 Br 0.43573 0.05269 0.84773 1.00000
Br28 Br 0.18292 0.68011 0.28023 1.00000
Br29 Br 0.40151 0.38309 0.52221 1.00000
Br30 Br 0.62701 0.56443 0.30902 1.00000
Br31 Br 0.96814 0.73686 0.11658 1.00000
Br32 Br 0.00464 0.98542 0.83751 1.00000
Br33 Br 0.68722 0.71003 0.07725 1.00000
Br34 Br 0.39314 0.65832 0.16106 1.00000
Br35 Br 0.22807 0.74129 0.96261 1.00000
Br36 Br 0.70611 0.94296 0.81827 1.00000
Br37 Br 0.20611 0.05704 0.68173 1.00000
Br38 Br 0.72807 0.25871 0.53739 1.00000
Br39 Br 0.89314 0.34168 0.33894 1.00000
Br40 Br 0.18722 0.28997 0.42275 1.00000
Br41 Br 0.50464 0.01458 0.66249 1.00000
Br42 Br 0.46814 0.26314 0.38342 1.00000
Br43 Br 0.12701 0.43557 0.19098 1.00000
Br44 Br 0.68292 0.31989 0.21977 1.00000
Br45 Br 0.90151 0.61691 0.97779 1.00000
Br46 Br 0.93573 0.94731 0.65227 1.00000
Br47 Br 0.58957 0.59376 0.89424 1.00000
Br48 Br 0.29508 0.96538 0.52115 1.00000
