Na2La3Se4(BrO4)3
Alexandria ALEXAlex-ID: agm010153178 · Space group: P2/c (#13)
Basic Information
Formula
Na2La3Se4(BrO4)3
Alex-ID
agm010153178
Elements
5
Sites
48
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
887.67
ų
Cell a
5.8384
Å
Cell b
8.6739
Å
Cell c
17.5316
Å
α angle
88.90
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2La3Se4(BrO4)3
Na
4.00 · 8.3%
La
6.00 · 12.5%
Se
8.00 · 16.7%
Br
6.00 · 12.5%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-2.2157
eV/atom
Corrected total energy
-298.1523
eV
Raw total energy
-281.2974
eV
Electronic Structure
Indirect band gap
3.2378
eV
Direct band gap
3.2693
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C3D4E12_0_spg13
Decomposition
Na2La3Se4(BrO4)3
Computed at
2024-05-31 02:17:52.189849
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: agm010153178).
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 agm010153178
data_agm010153178
_cell_length_a 5.83841
_cell_length_b 8.67388
_cell_length_c 17.53161
_cell_angle_alpha 88.89818
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 887.66640
_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
Na1 Na 0.27056 0.35777 0.90791 1.00000
Na2 Na 0.27056 0.64223 0.59209 1.00000
Na3 Na 0.72944 0.64223 0.09209 1.00000
Na4 Na 0.72944 0.35777 0.40791 1.00000
La1 La 0.26712 0.00000 0.75000 1.00000
La2 La 0.73288 0.00000 0.25000 1.00000
La3 La 0.23969 0.01314 0.08668 1.00000
La4 La 0.23969 0.98686 0.41332 1.00000
La5 La 0.76031 0.98686 0.91332 1.00000
La6 La 0.76031 0.01314 0.58668 1.00000
Se1 Se 0.16918 0.25666 0.27407 1.00000
Se2 Se 0.16918 0.74334 0.22593 1.00000
Se3 Se 0.83082 0.74334 0.72593 1.00000
Se4 Se 0.83082 0.25666 0.77407 1.00000
Se5 Se 0.31533 0.24877 0.55485 1.00000
Se6 Se 0.31533 0.75123 0.94515 1.00000
Se7 Se 0.68467 0.75123 0.44515 1.00000
Se8 Se 0.68467 0.24877 0.05485 1.00000
Br1 Br 0.25432 0.50000 0.75000 1.00000
Br2 Br 0.74568 0.50000 0.25000 1.00000
Br3 Br 0.24693 0.49228 0.07913 1.00000
Br4 Br 0.24693 0.50772 0.42087 1.00000
Br5 Br 0.75307 0.50772 0.92087 1.00000
Br6 Br 0.75307 0.49228 0.57913 1.00000
O1 O 0.40759 0.14862 0.30633 1.00000
O2 O 0.40759 0.85138 0.19367 1.00000
O3 O 0.59241 0.85138 0.69367 1.00000
O4 O 0.59241 0.14862 0.80633 1.00000
O5 O 0.07899 0.15018 0.19626 1.00000
O6 O 0.07899 0.84982 0.30374 1.00000
O7 O 0.92101 0.84982 0.80374 1.00000
O8 O 0.92101 0.15018 0.69626 1.00000
O9 O 0.02703 0.17316 0.83984 1.00000
O10 O 0.02703 0.82684 0.66016 1.00000
O11 O 0.97297 0.82684 0.16016 1.00000
O12 O 0.97297 0.17316 0.33984 1.00000
O13 O 0.08100 0.14278 0.52273 1.00000
O14 O 0.08100 0.85722 0.97727 1.00000
O15 O 0.91900 0.85722 0.47727 1.00000
O16 O 0.91900 0.14278 0.02273 1.00000
O17 O 0.40095 0.12917 0.63202 1.00000
O18 O 0.40095 0.87083 0.86798 1.00000
O19 O 0.59905 0.87083 0.36798 1.00000
O20 O 0.59905 0.12917 0.13202 1.00000
O21 O 0.48721 0.17284 0.99030 1.00000
O22 O 0.48721 0.82716 0.50970 1.00000
O23 O 0.51279 0.82716 0.00970 1.00000
O24 O 0.51279 0.17284 0.49030 1.00000
