Ba(FeBr4)2
Alexandria ALEXAlex-ID: agm005289528 · Space group: Pbca (#61)
Basic Information
Formula
Ba(FeBr4)2
Alex-ID
agm005289528
Elements
3
Sites
88
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
3,454.10
ų
Cell a
11.6222
Å
Cell b
13.5067
Å
Cell c
22.0038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba(FeBr4)2
Ba
8.00 · 9.1%
Fe
16.00 · 18.2%
Br
64.00 · 72.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9663
eV/atom
Corrected total energy
-342.8869
eV
Raw total energy
-342.8869
eV
Electronic Structure
Indirect band gap
0.9348
eV
Direct band gap
0.9348
eV
DOS at Fermi level
-0.5787
Total magnetisation
79.9946
μB
Additional Information
Prototype ID
AB2C8_107_spg61
Decomposition
Ba(FeBr4)2
Computed at
2023-04-29 04:02:01.572061
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: agm005289528).
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 agm005289528
data_agm005289528
_cell_length_a 11.62216
_cell_length_b 13.50671
_cell_length_c 22.00380
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3454.09570
_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 0.15864 0.47026 0.38815 1.00000
Ba2 Ba 0.65864 0.52974 0.11185 1.00000
Ba3 Ba 0.34136 0.47026 0.88815 1.00000
Ba4 Ba 0.15864 0.97026 0.11185 1.00000
Ba5 Ba 0.84136 0.02974 0.88815 1.00000
Ba6 Ba 0.84136 0.52974 0.61185 1.00000
Ba7 Ba 0.65864 0.02974 0.38815 1.00000
Ba8 Ba 0.34136 0.97026 0.61185 1.00000
Fe1 Fe 0.10260 0.02785 0.75340 1.00000
Fe2 Fe 0.39740 0.52785 0.24660 1.00000
Fe3 Fe 0.77480 0.27230 0.49563 1.00000
Fe4 Fe 0.72520 0.77230 0.50437 1.00000
Fe5 Fe 0.27480 0.72770 0.00437 1.00000
Fe6 Fe 0.77480 0.77230 0.00437 1.00000
Fe7 Fe 0.39740 0.02785 0.25340 1.00000
Fe8 Fe 0.72520 0.27230 0.99563 1.00000
Fe9 Fe 0.27480 0.22770 0.49563 1.00000
Fe10 Fe 0.22520 0.72770 0.50437 1.00000
Fe11 Fe 0.89740 0.97215 0.24660 1.00000
Fe12 Fe 0.60260 0.97215 0.74660 1.00000
Fe13 Fe 0.60260 0.47215 0.75340 1.00000
Fe14 Fe 0.22520 0.22770 0.99563 1.00000
Fe15 Fe 0.10260 0.52785 0.74660 1.00000
Fe16 Fe 0.89740 0.47215 0.25340 1.00000
Br1 Br 0.27720 0.11186 0.73605 1.00000
Br2 Br 0.60007 0.06138 0.65418 1.00000
Br3 Br 0.81653 0.78099 0.59957 1.00000
Br4 Br 0.68347 0.28099 0.40043 1.00000
Br5 Br 0.18347 0.71901 0.09957 1.00000
Br6 Br 0.10007 0.43862 0.65418 1.00000
Br7 Br 0.68550 0.60363 0.48751 1.00000
Br8 Br 0.05111 0.35865 0.26021 1.00000
Br9 Br 0.44560 0.62859 0.00199 1.00000
Br10 Br 0.44889 0.35865 0.76021 1.00000
Br11 Br 0.94889 0.14135 0.76021 1.00000
Br12 Br 0.31653 0.71901 0.59957 1.00000
Br13 Br 0.15918 0.65968 0.92724 1.00000
Br14 Br 0.10007 0.93862 0.84582 1.00000
Br15 Br 0.22280 0.61186 0.26395 1.00000
Br16 Br 0.08357 0.91625 0.67121 1.00000
Br17 Br 0.55111 0.14135 0.26021 1.00000
Br18 Br 0.89993 0.56138 0.34582 1.00000
Br19 Br 0.65918 0.34032 0.57276 1.00000
Br20 Br 0.39993 0.93862 0.34582 1.00000
Br21 Br 0.81450 0.10363 0.51249 1.00000
Br22 Br 0.68347 0.78099 0.09957 1.00000
Br23 Br 0.81450 0.60363 0.98751 1.00000
Br24 Br 0.58357 0.58375 0.67121 1.00000
Br25 Br 0.31450 0.39637 0.51249 1.00000
Br26 Br 0.77720 0.88814 0.76395 1.00000
Br27 Br 0.08357 0.41625 0.82879 1.00000
Br28 Br 0.94560 0.87141 0.00199 1.00000
Br29 Br 0.05440 0.12859 0.99801 1.00000
Br30 Br 0.41643 0.91625 0.17121 1.00000
Br31 Br 0.89993 0.06138 0.15418 1.00000
Br32 Br 0.18550 0.89637 0.48751 1.00000
Br33 Br 0.65918 0.84032 0.92724 1.00000
Br34 Br 0.55111 0.64135 0.23979 1.00000
Br35 Br 0.18550 0.39637 0.01249 1.00000
Br36 Br 0.58357 0.08375 0.82879 1.00000
Br37 Br 0.41643 0.41625 0.32879 1.00000
Br38 Br 0.31653 0.21901 0.90043 1.00000
Br39 Br 0.34082 0.65968 0.42724 1.00000
Br40 Br 0.34082 0.15968 0.07276 1.00000
Br41 Br 0.27720 0.61186 0.76395 1.00000
Br42 Br 0.94889 0.64135 0.73979 1.00000
Br43 Br 0.44560 0.12859 0.49801 1.00000
Br44 Br 0.05440 0.62859 0.50199 1.00000
Br45 Br 0.15918 0.15968 0.57276 1.00000
Br46 Br 0.91643 0.08375 0.32879 1.00000
Br47 Br 0.68550 0.10363 0.01249 1.00000
Br48 Br 0.91643 0.58375 0.17121 1.00000
Br49 Br 0.18347 0.21901 0.40043 1.00000
Br50 Br 0.44889 0.85865 0.73979 1.00000
Br51 Br 0.05111 0.85865 0.23979 1.00000
Br52 Br 0.94560 0.37141 0.49801 1.00000
Br53 Br 0.55440 0.37141 0.99801 1.00000
Br54 Br 0.77720 0.38814 0.73605 1.00000
Br55 Br 0.72280 0.88814 0.26395 1.00000
Br56 Br 0.55440 0.87141 0.50199 1.00000
Br57 Br 0.22280 0.11186 0.23605 1.00000
Br58 Br 0.84082 0.84032 0.42724 1.00000
Br59 Br 0.60007 0.56138 0.84582 1.00000
Br60 Br 0.84082 0.34032 0.07276 1.00000
Br61 Br 0.39993 0.43862 0.15418 1.00000
Br62 Br 0.31450 0.89637 0.98751 1.00000
Br63 Br 0.81653 0.28099 0.90043 1.00000
Br64 Br 0.72280 0.38814 0.23605 1.00000
