Rb3V4Se2BrO14
Alexandria ALEXAlex-ID: agm010843323 · Space group: Pnnm (#58)
Basic Information
Formula
Rb3V4Se2BrO14
Alex-ID
agm010843323
Elements
5
Sites
48
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
895.65
ų
Cell a
5.4738
Å
Cell b
6.8704
Å
Cell c
23.8161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3V4Se2BrO14
Rb
6.00 · 12.5%
V
8.00 · 16.7%
Se
4.00 · 8.3%
Br
2.00 · 4.2%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0069
eV/atom
Formation energy
-2.0909
eV/atom
Corrected total energy
-335.2547
eV
Raw total energy
-302.1346
eV
Electronic Structure
Indirect band gap
2.3298
eV
Direct band gap
2.3668
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9981
μB
Additional Information
Prototype ID
AB2C3D4E14_16_spg2
Decomposition
RbV2SeO7 RbBr
Computed at
2025-02-08 22:43:10.399617
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: agm010843323).
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 agm010843323
data_agm010843323
_cell_length_a 5.47377
_cell_length_b 6.87043
_cell_length_c 23.81607
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 895.65403
_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
Rb1 Rb 0.50000 0.00000 0.50000 1.00000
Rb2 Rb 0.00000 0.66423 0.76905 1.00000
Rb3 Rb 0.50000 0.16423 0.73095 1.00000
Rb4 Rb 0.50000 0.83577 0.26905 1.00000
Rb5 Rb 0.00000 0.33577 0.23095 1.00000
Rb6 Rb 0.00000 0.50000 0.00000 1.00000
V1 V 0.50000 0.65214 0.63647 1.00000
V2 V 0.00000 0.84786 0.13647 1.00000
V3 V 0.50000 0.54187 0.11799 1.00000
V4 V 0.00000 0.95813 0.61799 1.00000
V5 V 0.50000 0.34786 0.36353 1.00000
V6 V 0.00000 0.15214 0.86353 1.00000
V7 V 0.00000 0.04187 0.38201 1.00000
V8 V 0.50000 0.45813 0.88201 1.00000
Se1 Se 0.00000 0.56410 0.40758 1.00000
Se2 Se 0.00000 0.43590 0.59242 1.00000
Se3 Se 0.50000 0.06410 0.09242 1.00000
Se4 Se 0.50000 0.93590 0.90758 1.00000
Br1 Br 0.50000 0.50000 0.50000 1.00000
Br2 Br 0.00000 0.00000 0.00000 1.00000
O1 O 0.75584 0.32056 0.89963 1.00000
O2 O 0.50000 0.31668 0.07408 1.00000
O3 O 0.50000 0.68332 0.92592 1.00000
O4 O 0.74416 0.82056 0.60037 1.00000
O5 O 0.75584 0.67944 0.10037 1.00000
O6 O 0.00000 0.99630 0.31398 1.00000
O7 O 0.25584 0.17944 0.39963 1.00000
O8 O 0.75567 0.56410 0.36142 1.00000
O9 O 0.25584 0.82056 0.60037 1.00000
O10 O 0.50000 0.27278 0.29778 1.00000
O11 O 0.24416 0.67944 0.10037 1.00000
O12 O 0.24433 0.43590 0.63858 1.00000
O13 O 0.25567 0.93590 0.86142 1.00000
O14 O 0.00000 0.00370 0.68602 1.00000
O15 O 0.00000 0.81668 0.42592 1.00000
O16 O 0.25567 0.06410 0.13858 1.00000
O17 O 0.74416 0.17944 0.39963 1.00000
O18 O 0.00000 0.22722 0.79778 1.00000
O19 O 0.74433 0.06410 0.13858 1.00000
O20 O 0.50000 0.72722 0.70222 1.00000
O21 O 0.74433 0.93590 0.86142 1.00000
O22 O 0.50000 0.50370 0.81398 1.00000
O23 O 0.24416 0.32056 0.89963 1.00000
O24 O 0.24433 0.56410 0.36142 1.00000
O25 O 0.00000 0.77278 0.20222 1.00000
O26 O 0.50000 0.49630 0.18602 1.00000
O27 O 0.75567 0.43590 0.63858 1.00000
O28 O 0.00000 0.18332 0.57408 1.00000
