La3Si2BrO8
Alexandria ALEXAlex-ID: agm011663166 · Space group: Pnma (#62)
Basic Information
Formula
La3Si2BrO8
Alex-ID
agm011663166
Elements
4
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
889.70
ų
Cell a
6.4788
Å
Cell b
7.3037
Å
Cell c
18.8023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La3Si2BrO8
La
12.00 · 21.4%
Si
8.00 · 14.3%
Br
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0133
eV/atom
Formation energy
-3.5686
eV/atom
Corrected total energy
-467.7081
eV
Raw total energy
-445.2348
eV
Electronic Structure
Indirect band gap
3.8556
eV
Direct band gap
3.9769
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_52_spg62
Decomposition
La2Si2O7 LaBrO
Computed at
2025-01-30 13:06:43
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: agm011663166).
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 agm011663166
data_agm011663166
_cell_length_a 6.47877
_cell_length_b 7.30365
_cell_length_c 18.80231
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 889.70127
_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
La1 La 0.87187 0.97645 0.91097 1.00000
La2 La 0.37187 0.52355 0.08903 1.00000
La3 La 0.62813 0.47645 0.58903 1.00000
La4 La 0.12813 0.02355 0.41097 1.00000
La5 La 0.12813 0.02355 0.08903 1.00000
La6 La 0.62813 0.47645 0.91097 1.00000
La7 La 0.37187 0.52355 0.41097 1.00000
La8 La 0.87187 0.97645 0.58903 1.00000
La9 La 0.86617 0.30521 0.25000 1.00000
La10 La 0.36617 0.19479 0.75000 1.00000
La11 La 0.63383 0.80521 0.25000 1.00000
La12 La 0.13383 0.69479 0.75000 1.00000
Si1 Si 0.37869 0.96780 0.59951 1.00000
Si2 Si 0.87869 0.53220 0.40049 1.00000
Si3 Si 0.12131 0.46780 0.90049 1.00000
Si4 Si 0.62131 0.03220 0.09951 1.00000
Si5 Si 0.37869 0.96780 0.90049 1.00000
Si6 Si 0.87869 0.53220 0.09951 1.00000
Si7 Si 0.12131 0.46780 0.59951 1.00000
Si8 Si 0.62131 0.03220 0.40049 1.00000
Br1 Br 0.73275 0.90725 0.75000 1.00000
Br2 Br 0.23275 0.59275 0.25000 1.00000
Br3 Br 0.76725 0.40725 0.75000 1.00000
Br4 Br 0.26725 0.09275 0.25000 1.00000
O1 O 0.21675 0.98265 0.96713 1.00000
O2 O 0.71675 0.51735 0.03287 1.00000
O3 O 0.28325 0.48265 0.53287 1.00000
O4 O 0.78325 0.01735 0.46713 1.00000
O5 O 0.78325 0.01735 0.03287 1.00000
O6 O 0.28325 0.48265 0.96713 1.00000
O7 O 0.71675 0.51735 0.46713 1.00000
O8 O 0.21675 0.98265 0.53287 1.00000
O9 O 0.22843 0.95340 0.82729 1.00000
O10 O 0.72843 0.54660 0.17271 1.00000
O11 O 0.27157 0.45340 0.67271 1.00000
O12 O 0.77157 0.04660 0.32729 1.00000
O13 O 0.77157 0.04660 0.17271 1.00000
O14 O 0.27157 0.45340 0.82729 1.00000
O15 O 0.72843 0.54660 0.32729 1.00000
O16 O 0.22843 0.95340 0.67271 1.00000
O17 O 0.54335 0.79861 0.90718 1.00000
O18 O 0.04335 0.70139 0.09282 1.00000
O19 O 0.95665 0.29861 0.59282 1.00000
O20 O 0.45665 0.20139 0.40718 1.00000
O21 O 0.45665 0.20139 0.09282 1.00000
O22 O 0.95665 0.29861 0.90718 1.00000
O23 O 0.04335 0.70139 0.40718 1.00000
O24 O 0.54335 0.79861 0.59282 1.00000
O25 O 0.97477 0.64985 0.61631 1.00000
O26 O 0.47477 0.85015 0.38369 1.00000
O27 O 0.52523 0.14985 0.88369 1.00000
O28 O 0.02523 0.35015 0.11631 1.00000
O29 O 0.02523 0.35015 0.38369 1.00000
O30 O 0.52523 0.14985 0.61631 1.00000
O31 O 0.47477 0.85015 0.11631 1.00000
O32 O 0.97477 0.64985 0.88369 1.00000
