Ba5Al2Fe2OsBrO13
Alexandria ALEXAlex-ID: agm010306264 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba5Al2Fe2OsBrO13
Alex-ID
agm010306264
Elements
6
Sites
48
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
747.73
ų
Cell a
5.8490
Å
Cell b
5.8490
Å
Cell c
25.2376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5Al2Fe2OsBrO13
Ba
10.00 · 20.8%
Al
4.00 · 8.3%
Fe
4.00 · 8.3%
Os
2.00 · 4.2%
Br
2.00 · 4.2%
O
26.00 · 54.2%
Energy & Stability
Energy above hull
0.0488
eV/atom
Formation energy
-2.6547
eV/atom
Corrected total energy
-350.2061
eV
Raw total energy
-321.0146
eV
Electronic Structure
Indirect band gap
0.6276
eV
Direct band gap
0.7692
eV
DOS at Fermi level
-0.4441
Total magnetisation
26.0001
μB
Additional Information
Prototype ID
ABC2D2E5F13_0_spg194
Decomposition
Ba4FeOsO8 Ba3Fe2Br2O5 BaAl2O4 Ba2FeOsO6
Computed at
2024-06-24 11:31:46.097020
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: agm010306264).
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 agm010306264
data_agm010306264
_cell_length_a 5.84901
_cell_length_b 5.84901
_cell_length_c 25.23755
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 747.72598
_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 0.00000 0.00000 0.75000 1.00000
Ba2 Ba 0.66667 0.33333 0.04113 1.00000
Ba3 Ba 0.33333 0.66667 0.54113 1.00000
Ba4 Ba 0.33333 0.66667 0.37402 1.00000
Ba5 Ba 0.66667 0.33333 0.62598 1.00000
Ba6 Ba 0.66667 0.33333 0.87402 1.00000
Ba7 Ba 0.33333 0.66667 0.95887 1.00000
Ba8 Ba 0.33333 0.66667 0.12598 1.00000
Ba9 Ba 0.66667 0.33333 0.45887 1.00000
Ba10 Ba 0.00000 0.00000 0.25000 1.00000
Al1 Al 0.00000 0.00000 0.89077 1.00000
Al2 Al 0.00000 0.00000 0.10923 1.00000
Al3 Al 0.00000 0.00000 0.39077 1.00000
Al4 Al 0.00000 0.00000 0.60923 1.00000
Fe1 Fe 0.33333 0.66667 0.67558 1.00000
Fe2 Fe 0.66667 0.33333 0.17558 1.00000
Fe3 Fe 0.66667 0.33333 0.32442 1.00000
Fe4 Fe 0.33333 0.66667 0.82442 1.00000
Os1 Os 0.00000 0.00000 0.50000 1.00000
Os2 Os 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.66667 0.33333 0.75000 1.00000
Br2 Br 0.33333 0.66667 0.25000 1.00000
O1 O 0.84045 0.68090 0.14594 1.00000
O2 O 0.33333 0.66667 0.75000 1.00000
O3 O 0.85046 0.70091 0.55060 1.00000
O4 O 0.15955 0.84045 0.85406 1.00000
O5 O 0.84045 0.15955 0.35406 1.00000
O6 O 0.14954 0.85046 0.44940 1.00000
O7 O 0.14954 0.85046 0.05060 1.00000
O8 O 0.31910 0.15955 0.35406 1.00000
O9 O 0.14954 0.29909 0.44940 1.00000
O10 O 0.85046 0.14954 0.94940 1.00000
O11 O 0.29909 0.14954 0.55060 1.00000
O12 O 0.15955 0.84045 0.64594 1.00000
O13 O 0.70091 0.85046 0.44940 1.00000
O14 O 0.66667 0.33333 0.25000 1.00000
O15 O 0.15955 0.31910 0.85406 1.00000
O16 O 0.15955 0.31910 0.64594 1.00000
O17 O 0.84045 0.68090 0.35406 1.00000
O18 O 0.70091 0.85046 0.05060 1.00000
O19 O 0.29909 0.14954 0.94940 1.00000
O20 O 0.85046 0.14954 0.55060 1.00000
O21 O 0.68090 0.84045 0.64594 1.00000
O22 O 0.84045 0.15955 0.14594 1.00000
O23 O 0.31910 0.15955 0.14594 1.00000
O24 O 0.85046 0.70091 0.94940 1.00000
O25 O 0.14954 0.29909 0.05060 1.00000
O26 O 0.68090 0.84045 0.85406 1.00000
