Ca5Al2In2FeBrO13
Alexandria ALEXAlex-ID: agm010292885 · Space group: P-1 (#2)
Basic Information
Formula
Ca5Al2In2FeBrO13
Alex-ID
agm010292885
Elements
6
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
677.72
ų
Cell a
5.5217
Å
Cell b
5.5912
Å
Cell c
25.2080
Å
α angle
93.02
°
β angle
91.41
°
γ angle
119.13
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca5Al2In2FeBrO13
Ca
10.00 · 20.8%
Al
4.00 · 8.3%
In
4.00 · 8.3%
Fe
2.00 · 4.2%
Br
2.00 · 4.2%
O
26.00 · 54.2%
Energy & Stability
Energy above hull
0.1213
eV/atom
Formation energy
-2.6415
eV/atom
Corrected total energy
-322.0591
eV
Raw total energy
-298.3335
eV
Electronic Structure
Indirect band gap
0.2631
eV
Direct band gap
0.2956
eV
DOS at Fermi level
2.1788
Total magnetisation
5.9486
μB
Additional Information
Prototype ID
ABC2D2E5F13_0_spg194
Decomposition
CaIn2O4 CaO CaBr2O Ca(FeO2)2 CaO8 Ca6Al7BrO16
Computed at
2024-07-12 09:16:29.434741
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: agm010292885).
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 agm010292885
data_agm010292885
_cell_length_a 5.52167
_cell_length_b 5.59119
_cell_length_c 25.20802
_cell_angle_alpha 93.01685
_cell_angle_beta 91.40735
_cell_angle_gamma 119.13356
_cell_volume 677.71565
_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
Ca1 Ca 0.04495 0.93388 0.27077 1.00000
Ca2 Ca 0.63118 0.33504 0.95460 1.00000
Ca3 Ca 0.32624 0.66232 0.46947 1.00000
Ca4 Ca 0.28612 0.71935 0.61298 1.00000
Ca5 Ca 0.71388 0.28065 0.38702 1.00000
Ca6 Ca 0.72962 0.36861 0.09440 1.00000
Ca7 Ca 0.36882 0.66496 0.04540 1.00000
Ca8 Ca 0.27038 0.63139 0.90560 1.00000
Ca9 Ca 0.67376 0.33768 0.53053 1.00000
Ca10 Ca 0.95505 0.06612 0.72923 1.00000
Al1 Al 0.08292 0.04370 0.12958 1.00000
Al2 Al 0.91708 0.95630 0.87042 1.00000
Al3 Al 0.95074 0.05570 0.60480 1.00000
Al4 Al 0.04926 0.94430 0.39520 1.00000
In1 In 0.38046 0.59459 0.32525 1.00000
In2 In 0.55427 0.25850 0.81795 1.00000
In3 In 0.61954 0.40541 0.67475 1.00000
In4 In 0.44573 0.74150 0.18205 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.62548 0.35084 0.25210 1.00000
Br2 Br 0.37452 0.64916 0.74790 1.00000
O1 O 0.12090 0.09520 0.81386 1.00000
O2 O 0.27475 0.70050 0.25526 1.00000
O3 O 0.30676 0.08571 0.45725 1.00000
O4 O 0.37811 0.98944 0.13024 1.00000
O5 O 0.86923 0.32748 0.62216 1.00000
O6 O 0.07638 0.76063 0.53768 1.00000
O7 O 0.08754 0.70993 0.98088 1.00000
O8 O 0.70143 0.77557 0.64365 1.00000
O9 O 0.69324 0.91429 0.54275 1.00000
O10 O 0.91246 0.29007 0.01912 1.00000
O11 O 0.78168 0.72029 0.44627 1.00000
O12 O 0.13077 0.67252 0.37784 1.00000
O13 O 0.21832 0.27971 0.55373 1.00000
O14 O 0.72525 0.29950 0.74474 1.00000
O15 O 0.87910 0.90480 0.18614 1.00000
O16 O 0.77462 0.91633 0.34834 1.00000
O17 O 0.22538 0.08367 0.65166 1.00000
O18 O 0.15592 0.16636 0.92426 1.00000
O19 O 0.84408 0.83364 0.07574 1.00000
O20 O 0.92362 0.23937 0.46232 1.00000
O21 O 0.29857 0.22443 0.35635 1.00000
O22 O 0.62189 0.01056 0.86976 1.00000
O23 O 0.80957 0.59795 0.87148 1.00000
O24 O 0.36151 0.22586 0.02949 1.00000
O25 O 0.63849 0.77414 0.97051 1.00000
O26 O 0.19043 0.40205 0.12852 1.00000
