BaMnSeBr2O3
Alexandria ALEXAlex-ID: agm010867449 · Space group: Pnma (#62)
Basic Information
Formula
BaMnSeBr2O3
Alex-ID
agm010867449
Elements
5
Sites
64
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,518.85
ų
Cell a
5.6098
Å
Cell b
13.1260
Å
Cell c
20.6268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaMnSeBr2O3
Ba
8.00 · 12.5%
Mn
8.00 · 12.5%
Se
8.00 · 12.5%
Br
16.00 · 25.0%
O
24.00 · 37.5%
Energy & Stability
Energy above hull
0.0170
eV/atom
Formation energy
-1.8502
eV/atom
Corrected total energy
-380.8410
eV
Raw total energy
-350.5392
eV
Electronic Structure
Indirect band gap
3.5775
eV
Direct band gap
3.6128
eV
DOS at Fermi level
0.0000
Total magnetisation
39.9454
μB
Additional Information
Prototype ID
ABCD2E3_17_spg62
Decomposition
Ba2MnSe2(BrO3)2 Mn5Se4(BrO6)2 BaBr2
Computed at
2025-02-15 05:48:25.174877
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: agm010867449).
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 agm010867449
data_agm010867449
_cell_length_a 5.60983
_cell_length_b 13.12601
_cell_length_c 20.62675
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1518.84553
_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 0.25000 0.69557 0.31890 1.00000
Ba2 Ba 0.25000 0.03762 0.71824 1.00000
Ba3 Ba 0.25000 0.19557 0.18110 1.00000
Ba4 Ba 0.75000 0.30443 0.68110 1.00000
Ba5 Ba 0.75000 0.46238 0.21824 1.00000
Ba6 Ba 0.25000 0.53762 0.78176 1.00000
Ba7 Ba 0.75000 0.80443 0.81890 1.00000
Ba8 Ba 0.75000 0.96238 0.28176 1.00000
Mn1 Mn 0.25000 0.44968 0.07453 1.00000
Mn2 Mn 0.75000 0.01976 0.08874 1.00000
Mn3 Mn 0.25000 0.48024 0.58874 1.00000
Mn4 Mn 0.75000 0.55032 0.92547 1.00000
Mn5 Mn 0.25000 0.98024 0.91126 1.00000
Mn6 Mn 0.25000 0.94968 0.42547 1.00000
Mn7 Mn 0.75000 0.51976 0.41126 1.00000
Mn8 Mn 0.75000 0.05032 0.57453 1.00000
Se1 Se 0.75000 0.09226 0.83602 1.00000
Se2 Se 0.75000 0.59226 0.66398 1.00000
Se3 Se 0.75000 0.79457 0.43002 1.00000
Se4 Se 0.25000 0.90774 0.16398 1.00000
Se5 Se 0.25000 0.70543 0.93002 1.00000
Se6 Se 0.25000 0.20543 0.56998 1.00000
Se7 Se 0.75000 0.29457 0.06998 1.00000
Se8 Se 0.25000 0.40774 0.33602 1.00000
Br1 Br 0.25000 0.60475 0.49422 1.00000
Br2 Br 0.75000 0.57206 0.04645 1.00000
Br3 Br 0.25000 0.08517 0.33694 1.00000
Br4 Br 0.25000 0.27891 0.76692 1.00000
Br5 Br 0.25000 0.92794 0.54645 1.00000
Br6 Br 0.75000 0.41483 0.83694 1.00000
Br7 Br 0.75000 0.39525 0.50578 1.00000
Br8 Br 0.25000 0.42794 0.95355 1.00000
Br9 Br 0.25000 0.58517 0.16306 1.00000
Br10 Br 0.75000 0.07206 0.45355 1.00000
Br11 Br 0.75000 0.22109 0.26692 1.00000
Br12 Br 0.75000 0.91483 0.66306 1.00000
Br13 Br 0.25000 0.77891 0.73308 1.00000
Br14 Br 0.25000 0.10475 0.00578 1.00000
Br15 Br 0.75000 0.72109 0.23308 1.00000
Br16 Br 0.75000 0.89525 0.99422 1.00000
O1 O 0.01235 0.15260 0.61330 1.00000
O2 O 0.98765 0.84740 0.38670 1.00000
O3 O 0.98765 0.34740 0.11330 1.00000
O4 O 0.98815 0.50488 0.66268 1.00000
O5 O 0.25000 0.37536 0.25629 1.00000
O6 O 0.75000 0.12464 0.75629 1.00000
O7 O 0.98815 0.00488 0.83732 1.00000
O8 O 0.25000 0.32448 0.60431 1.00000
O9 O 0.75000 0.67552 0.39569 1.00000
O10 O 0.48765 0.15260 0.61330 1.00000
O11 O 0.75000 0.62464 0.74371 1.00000
O12 O 0.51235 0.34740 0.11330 1.00000
O13 O 0.51185 0.50488 0.66268 1.00000
O14 O 0.25000 0.87536 0.24371 1.00000
O15 O 0.75000 0.17552 0.10431 1.00000
O16 O 0.51235 0.84740 0.38670 1.00000
O17 O 0.01185 0.49512 0.33732 1.00000
O18 O 0.48815 0.99512 0.16268 1.00000
O19 O 0.51185 0.00488 0.83732 1.00000
O20 O 0.25000 0.82448 0.89569 1.00000
O21 O 0.01235 0.65260 0.88670 1.00000
O22 O 0.48765 0.65260 0.88670 1.00000
O23 O 0.01185 0.99512 0.16268 1.00000
O24 O 0.48815 0.49512 0.33732 1.00000
