RbMnVO4
Alexandria ALEXAlex-ID: agm005276196 · Space group: P6_3 (#173)
Basic Information
Formula
RbMnVO4
Alex-ID
agm005276196
Elements
4
Sites
56
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
1,051.93
ų
Cell a
11.4930
Å
Cell b
11.4930
Å
Cell c
9.1957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbMnVO4
Rb
8.00 · 14.3%
Mn
8.00 · 14.3%
V
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3464
eV/atom
Corrected total energy
-444.1071
eV
Raw total energy
-394.7310
eV
Electronic Structure
Indirect band gap
2.7406
eV
Direct band gap
2.7406
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB
Additional Information
Prototype ID
ABCD4_180_spg173
Decomposition
RbMnVO4
Computed at
2023-01-01 22:41:51.277679
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: agm005276196).
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 agm005276196
data_agm005276196
_cell_length_a 11.49304
_cell_length_b 11.49304
_cell_length_c 9.19572
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1051.92810
_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 0.00000 0.00000 0.38901 1.00000
Rb2 Rb 0.00000 0.00000 0.88901 1.00000
Rb3 Rb 0.47057 0.51758 0.39911 1.00000
Rb4 Rb 0.95299 0.47057 0.89911 1.00000
Rb5 Rb 0.48242 0.95299 0.39911 1.00000
Rb6 Rb 0.52943 0.48242 0.89911 1.00000
Rb7 Rb 0.04701 0.52943 0.39911 1.00000
Rb8 Rb 0.51758 0.04701 0.89911 1.00000
Mn1 Mn 0.83421 0.16361 0.20426 1.00000
Mn2 Mn 0.83639 0.67060 0.20426 1.00000
Mn3 Mn 0.67060 0.83421 0.70426 1.00000
Mn4 Mn 0.16361 0.32940 0.70426 1.00000
Mn5 Mn 0.66667 0.33333 0.56603 1.00000
Mn6 Mn 0.32940 0.16579 0.20426 1.00000
Mn7 Mn 0.33333 0.66667 0.06603 1.00000
Mn8 Mn 0.16579 0.83639 0.70426 1.00000
V1 V 0.17371 0.84144 0.09594 1.00000
V2 V 0.82629 0.15856 0.59594 1.00000
V3 V 0.33227 0.17371 0.59594 1.00000
V4 V 0.66773 0.82629 0.09594 1.00000
V5 V 0.66667 0.33333 0.15749 1.00000
V6 V 0.15856 0.33227 0.09594 1.00000
V7 V 0.33333 0.66667 0.65749 1.00000
V8 V 0.84144 0.66773 0.59594 1.00000
O1 O 0.23249 0.50361 0.58997 1.00000
O2 O 0.30658 0.48392 0.13373 1.00000
O3 O 0.81956 0.80612 0.62252 1.00000
O4 O 0.50361 0.27111 0.08997 1.00000
O5 O 0.01344 0.81956 0.12252 1.00000
O6 O 0.66771 0.77935 0.91579 1.00000
O7 O 0.28995 0.97188 0.20615 1.00000
O8 O 0.27111 0.76751 0.58997 1.00000
O9 O 0.72889 0.23249 0.08997 1.00000
O10 O 0.82267 0.30658 0.63373 1.00000
O11 O 0.66667 0.33333 0.34467 1.00000
O12 O 0.77935 0.11164 0.41579 1.00000
O13 O 0.02812 0.31807 0.20615 1.00000
O14 O 0.33333 0.66667 0.84467 1.00000
O15 O 0.88836 0.66771 0.41579 1.00000
O16 O 0.31807 0.28995 0.70615 1.00000
O17 O 0.48392 0.17733 0.63373 1.00000
O18 O 0.33229 0.22065 0.41579 1.00000
O19 O 0.22065 0.88836 0.91579 1.00000
O20 O 0.76751 0.49639 0.08997 1.00000
O21 O 0.68193 0.71005 0.20615 1.00000
O22 O 0.51608 0.82267 0.13373 1.00000
O23 O 0.98656 0.18044 0.62252 1.00000
O24 O 0.80612 0.98656 0.12252 1.00000
O25 O 0.49639 0.72889 0.58997 1.00000
O26 O 0.18044 0.19388 0.12252 1.00000
O27 O 0.71005 0.02812 0.70615 1.00000
O28 O 0.97188 0.68193 0.70615 1.00000
O29 O 0.69342 0.51608 0.63373 1.00000
O30 O 0.11164 0.33229 0.91579 1.00000
O31 O 0.19388 0.01344 0.62252 1.00000
O32 O 0.17733 0.69342 0.13373 1.00000
