InH13Br2O7
Alexandria ALEXAlex-ID: agm006707906 · Space group: Pnnm (#58)
Basic Information
Formula
InH13Br2O7
Alex-ID
agm006707906
Elements
4
Sites
92
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
1,093.59
ų
Cell a
7.4521
Å
Cell b
8.9267
Å
Cell c
16.4393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
InH13Br2O7
In
4.00 · 4.3%
H
52.00 · 56.5%
Br
8.00 · 8.7%
O
28.00 · 30.4%
Energy & Stability
Energy above hull
0.0444
eV/atom
Formation energy
-1.2952
eV/atom
Corrected total energy
-450.9134
eV
Raw total energy
-431.2493
eV
Electronic Structure
Indirect band gap
3.4734
eV
Direct band gap
3.4790
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C7D13_0_spg58
Decomposition
InBr3 In(HO)3 H2O
Computed at
2024-12-08 11:39:01
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: agm006707906).
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 agm006707906
data_agm006707906
_cell_length_a 7.45211
_cell_length_b 8.92669
_cell_length_c 16.43934
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1093.58803
_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
In1 In 0.00000 0.62950 0.41750 1.00000
In2 In 0.00000 0.37050 0.58250 1.00000
In3 In 0.50000 0.12950 0.08250 1.00000
In4 In 0.50000 0.87050 0.91750 1.00000
H1 H 0.00000 0.76996 0.25337 1.00000
H2 H 0.00000 0.23004 0.74663 1.00000
H3 H 0.50000 0.26996 0.24663 1.00000
H4 H 0.50000 0.73004 0.75337 1.00000
H5 H 0.00000 0.90552 0.31666 1.00000
H6 H 0.00000 0.09448 0.68334 1.00000
H7 H 0.50000 0.40552 0.18334 1.00000
H8 H 0.50000 0.59448 0.81666 1.00000
H9 H 0.00000 0.31489 0.41056 1.00000
H10 H 0.00000 0.68511 0.58944 1.00000
H11 H 0.50000 0.81489 0.08944 1.00000
H12 H 0.50000 0.18511 0.91056 1.00000
H13 H 0.29114 0.58578 0.29449 1.00000
H14 H 0.29114 0.41422 0.70551 1.00000
H15 H 0.20886 0.08578 0.20551 1.00000
H16 H 0.20886 0.91422 0.79449 1.00000
H17 H 0.70886 0.41422 0.70551 1.00000
H18 H 0.70886 0.58578 0.29449 1.00000
H19 H 0.79114 0.91422 0.79449 1.00000
H20 H 0.79114 0.08578 0.20551 1.00000
H21 H 0.27740 0.44436 0.35283 1.00000
H22 H 0.27740 0.55564 0.64717 1.00000
H23 H 0.22260 0.94436 0.14717 1.00000
H24 H 0.22260 0.05564 0.85283 1.00000
H25 H 0.72260 0.55564 0.64717 1.00000
H26 H 0.72260 0.44436 0.35283 1.00000
H27 H 0.77740 0.05564 0.85283 1.00000
H28 H 0.77740 0.94436 0.14717 1.00000
H29 H 0.28009 0.76930 0.50454 1.00000
H30 H 0.28009 0.23070 0.49546 1.00000
H31 H 0.21991 0.26930 0.99546 1.00000
H32 H 0.21991 0.73070 0.00454 1.00000
H33 H 0.71991 0.23070 0.49546 1.00000
H34 H 0.71991 0.76930 0.50454 1.00000
H35 H 0.78009 0.73070 0.00454 1.00000
H36 H 0.78009 0.26930 0.99546 1.00000
H37 H 0.31583 0.82541 0.41398 1.00000
H38 H 0.31583 0.17459 0.58602 1.00000
H39 H 0.18417 0.32541 0.08602 1.00000
H40 H 0.18417 0.67459 0.91398 1.00000
H41 H 0.68417 0.17459 0.58602 1.00000
H42 H 0.68417 0.82541 0.41398 1.00000
H43 H 0.81583 0.67459 0.91398 1.00000
H44 H 0.81583 0.32541 0.08602 1.00000
H45 H 0.00000 0.50015 0.14257 1.00000
H46 H 0.00000 0.49985 0.85743 1.00000
H47 H 0.50000 0.00015 0.35743 1.00000
H48 H 0.50000 0.99985 0.64257 1.00000
H49 H 0.00000 0.35035 0.19605 1.00000
H50 H 0.00000 0.64965 0.80395 1.00000
H51 H 0.50000 0.85035 0.30395 1.00000
H52 H 0.50000 0.14965 0.69605 1.00000
Br1 Br 0.00000 0.15662 0.29517 1.00000
Br2 Br 0.00000 0.84338 0.70483 1.00000
Br3 Br 0.50000 0.65662 0.20483 1.00000
Br4 Br 0.50000 0.34338 0.79517 1.00000
Br5 Br 0.00000 0.76005 0.11216 1.00000
Br6 Br 0.00000 0.23995 0.88784 1.00000
Br7 Br 0.50000 0.26005 0.38784 1.00000
Br8 Br 0.50000 0.73995 0.61216 1.00000
O1 O 0.00000 0.79460 0.31203 1.00000
O2 O 0.00000 0.20540 0.68797 1.00000
O3 O 0.50000 0.29460 0.18797 1.00000
O4 O 0.50000 0.70540 0.81203 1.00000
O5 O 0.00000 0.39522 0.45135 1.00000
O6 O 0.00000 0.60478 0.54865 1.00000
O7 O 0.50000 0.89522 0.04865 1.00000
O8 O 0.50000 0.10478 0.95135 1.00000
O9 O 0.20857 0.53027 0.33139 1.00000
O10 O 0.20857 0.46973 0.66861 1.00000
O11 O 0.29143 0.03027 0.16861 1.00000
O12 O 0.29143 0.96973 0.83139 1.00000
O13 O 0.79143 0.46973 0.66861 1.00000
O14 O 0.79143 0.53027 0.33139 1.00000
O15 O 0.70857 0.96973 0.83139 1.00000
O16 O 0.70857 0.03027 0.16861 1.00000
O17 O 0.22032 0.79054 0.45230 1.00000
O18 O 0.22032 0.20946 0.54770 1.00000
O19 O 0.27968 0.29054 0.04770 1.00000
O20 O 0.27968 0.70946 0.95230 1.00000
O21 O 0.77968 0.20946 0.54770 1.00000
O22 O 0.77968 0.79054 0.45230 1.00000
O23 O 0.72032 0.70946 0.95230 1.00000
O24 O 0.72032 0.29054 0.04770 1.00000
O25 O 0.00000 0.38937 0.13970 1.00000
O26 O 0.00000 0.61063 0.86030 1.00000
O27 O 0.50000 0.88937 0.36030 1.00000
O28 O 0.50000 0.11063 0.63970 1.00000
