Ba3(BrO)2
Alexandria ALEXAlex-ID: agm005290471 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba3(BrO)2
Alex-ID
agm005290471
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,825.60
ų
Cell a
10.9679
Å
Cell b
12.5011
Å
Cell c
14.1949
Å
α angle
69.72
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3(BrO)2
Ba
24.00 · 42.9%
Br
16.00 · 28.6%
O
16.00 · 28.6%
Energy & Stability
Energy above hull
0.0412
eV/atom
Formation energy
-2.5819
eV/atom
Corrected total energy
-296.8307
eV
Raw total energy
-285.5941
eV
Electronic Structure
Indirect band gap
2.4863
eV
Direct band gap
2.5033
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0007
μB
Additional Information
Prototype ID
A2B2C3_16_spg14
Decomposition
Ba2Br2O BaO
Computed at
2024-10-12 22:43:13
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: agm005290471).
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 agm005290471
data_agm005290471
_cell_length_a 10.96788
_cell_length_b 12.50115
_cell_length_c 14.19493
_cell_angle_alpha 69.71766
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1825.60441
_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 0.81982 0.00251 0.37445 1.00000
Ba2 Ba 0.42758 0.10046 0.37749 1.00000
Ba3 Ba 0.10709 0.20429 0.15886 1.00000
Ba4 Ba 0.68018 0.00251 0.87445 1.00000
Ba5 Ba 0.46623 0.33838 0.06838 1.00000
Ba6 Ba 0.07242 0.10046 0.87749 1.00000
Ba7 Ba 0.39291 0.20429 0.65886 1.00000
Ba8 Ba 0.91204 0.43619 0.26726 1.00000
Ba9 Ba 0.03377 0.33838 0.56838 1.00000
Ba10 Ba 0.15153 0.56614 0.01904 1.00000
Ba11 Ba 0.65153 0.43386 0.48096 1.00000
Ba12 Ba 0.41204 0.56381 0.23274 1.00000
Ba13 Ba 0.58796 0.43619 0.76726 1.00000
Ba14 Ba 0.34847 0.56614 0.51904 1.00000
Ba15 Ba 0.84847 0.43386 0.98096 1.00000
Ba16 Ba 0.96623 0.66162 0.43162 1.00000
Ba17 Ba 0.08796 0.56381 0.73274 1.00000
Ba18 Ba 0.60709 0.79571 0.34114 1.00000
Ba19 Ba 0.92758 0.89954 0.12251 1.00000
Ba20 Ba 0.53377 0.66162 0.93162 1.00000
Ba21 Ba 0.31982 0.99749 0.12555 1.00000
Ba22 Ba 0.89291 0.79571 0.84114 1.00000
Ba23 Ba 0.57242 0.89954 0.62251 1.00000
Ba24 Ba 0.18018 0.99749 0.62555 1.00000
Br1 Br 0.78942 0.14677 0.12622 1.00000
Br2 Br 0.03602 0.17253 0.40360 1.00000
Br3 Br 0.71058 0.14677 0.62622 1.00000
Br4 Br 0.62153 0.33599 0.28203 1.00000
Br5 Br 0.46398 0.17253 0.90360 1.00000
Br6 Br 0.29353 0.35471 0.42056 1.00000
Br7 Br 0.87847 0.33599 0.78203 1.00000
Br8 Br 0.79353 0.64529 0.07944 1.00000
Br9 Br 0.20647 0.35471 0.92056 1.00000
Br10 Br 0.12153 0.66401 0.21797 1.00000
Br11 Br 0.70647 0.64529 0.57944 1.00000
Br12 Br 0.53602 0.82747 0.09640 1.00000
Br13 Br 0.37847 0.66401 0.71797 1.00000
Br14 Br 0.28942 0.85323 0.37378 1.00000
Br15 Br 0.96398 0.82747 0.59640 1.00000
Br16 Br 0.21058 0.85323 0.87378 1.00000
O1 O 0.10623 0.04017 0.07544 1.00000
O2 O 0.33826 0.16016 0.18807 1.00000
O3 O 0.39377 0.04017 0.57544 1.00000
O4 O 0.16174 0.16016 0.68807 1.00000
O5 O 0.01802 0.40284 0.12215 1.00000
O6 O 0.38339 0.52758 0.06799 1.00000
O7 O 0.88339 0.47242 0.43201 1.00000
O8 O 0.48198 0.40284 0.62215 1.00000
O9 O 0.51802 0.59716 0.37785 1.00000
O10 O 0.11661 0.52758 0.56799 1.00000
O11 O 0.61661 0.47242 0.93201 1.00000
O12 O 0.98198 0.59716 0.87785 1.00000
O13 O 0.83826 0.83984 0.31193 1.00000
O14 O 0.60623 0.95983 0.42456 1.00000
O15 O 0.66174 0.83984 0.81193 1.00000
O16 O 0.89377 0.95983 0.92456 1.00000
