Y(BrO3)3
Alexandria ALEXAlex-ID: agm012889560 · Space group: P2_1/c (#14)
Basic Information
Formula
Y(BrO3)3
Alex-ID
agm012889560
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
811.30
ų
Cell a
7.1322
Å
Cell b
8.5916
Å
Cell c
13.4437
Å
α angle
90.00
°
β angle
99.99
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y(BrO3)3
Y
4.00 · 7.7%
Br
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0182
eV/atom
Formation energy
-1.0282
eV/atom
Corrected total energy
-277.8904
eV
Raw total energy
-252.6080
eV
Electronic Structure
Indirect band gap
3.9977
eV
Direct band gap
4.0052
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0006
μB
Additional Information
Prototype ID
AB3C9_56_spg14
Decomposition
Br2O BrO4 YO2
Computed at
2025-02-01 14:56:57
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: agm012889560).
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 agm012889560
data_agm012889560
_cell_length_a 7.13217
_cell_length_b 8.59160
_cell_length_c 13.44367
_cell_angle_alpha 90.00000
_cell_angle_beta 99.98690
_cell_angle_gamma 90.00000
_cell_volume 811.30207
_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
Y1 Y 0.83819 0.25734 0.35305 1.00000
Y2 Y 0.83819 0.24266 0.85305 1.00000
Y3 Y 0.16181 0.75734 0.14695 1.00000
Y4 Y 0.16181 0.74266 0.64695 1.00000
Br1 Br 0.82406 0.67815 0.89886 1.00000
Br2 Br 0.66531 0.93130 0.66066 1.00000
Br3 Br 0.17594 0.32185 0.10114 1.00000
Br4 Br 0.82406 0.82185 0.39886 1.00000
Br5 Br 0.24880 0.95655 0.89344 1.00000
Br6 Br 0.75120 0.45655 0.60656 1.00000
Br7 Br 0.75120 0.04345 0.10656 1.00000
Br8 Br 0.66531 0.56870 0.16066 1.00000
Br9 Br 0.33469 0.06870 0.33934 1.00000
Br10 Br 0.17594 0.17815 0.60114 1.00000
Br11 Br 0.24880 0.54345 0.39344 1.00000
Br12 Br 0.33469 0.43130 0.83934 1.00000
O1 O 0.47869 0.81076 0.65289 1.00000
O2 O 0.22360 0.78864 0.82525 1.00000
O3 O 0.84614 0.69802 0.18543 1.00000
O4 O 0.15218 0.48213 0.17138 1.00000
O5 O 0.15218 0.01787 0.67138 1.00000
O6 O 0.66225 0.47745 0.27158 1.00000
O7 O 0.77640 0.21136 0.17475 1.00000
O8 O 0.31276 0.59831 0.51376 1.00000
O9 O 0.84614 0.80198 0.68543 1.00000
O10 O 0.77640 0.28864 0.67475 1.00000
O11 O 0.15386 0.19802 0.31457 1.00000
O12 O 0.02121 0.01757 0.88576 1.00000
O13 O 0.52131 0.31076 0.84711 1.00000
O14 O 0.47869 0.68924 0.15289 1.00000
O15 O 0.84782 0.51787 0.82862 1.00000
O16 O 0.22360 0.71136 0.32525 1.00000
O17 O 0.97879 0.98243 0.11424 1.00000
O18 O 0.63595 0.85111 0.45391 1.00000
O19 O 0.66225 0.02255 0.77158 1.00000
O20 O 0.97879 0.51757 0.61424 1.00000
O21 O 0.01769 0.66824 0.99220 1.00000
O22 O 0.33775 0.97745 0.22842 1.00000
O23 O 0.33775 0.52255 0.72842 1.00000
O24 O 0.68724 0.40169 0.48624 1.00000
O25 O 0.98231 0.16824 0.50780 1.00000
O26 O 0.36405 0.14889 0.54609 1.00000
O27 O 0.02121 0.48243 0.38576 1.00000
O28 O 0.68724 0.09831 0.98624 1.00000
O29 O 0.15386 0.30198 0.81457 1.00000
O30 O 0.63595 0.64889 0.95391 1.00000
O31 O 0.36405 0.35111 0.04609 1.00000
O32 O 0.31276 0.90169 0.01376 1.00000
O33 O 0.98231 0.33176 0.00780 1.00000
O34 O 0.52131 0.18924 0.34711 1.00000
O35 O 0.01769 0.83176 0.49220 1.00000
O36 O 0.84782 0.98213 0.32862 1.00000
