Rb2V2As2O9
Alexandria ALEXAlex-ID: agm009078907 · Space group: Pnma (#62)
Basic Information
Formula
Rb2V2As2O9
Alex-ID
agm009078907
Elements
4
Sites
60
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
976.22
ų
Cell a
5.8593
Å
Cell b
8.8490
Å
Cell c
18.8281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2V2As2O9
Rb
8.00 · 13.3%
V
8.00 · 13.3%
As
8.00 · 13.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0069
eV/atom
Formation energy
-2.1611
eV/atom
Corrected total energy
-426.0496
eV
Raw total energy
-387.3111
eV
Electronic Structure
Indirect band gap
1.8934
eV
Direct band gap
1.8942
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
A2B2C2D9_2_spg62
Decomposition
Rb2V3O8 RbVAsO5 Rb3As5O9 As2O3
Computed at
2025-02-01 15:13:35
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: agm009078907).
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 agm009078907
data_agm009078907
_cell_length_a 5.85930
_cell_length_b 8.84900
_cell_length_c 18.82812
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 976.21873
_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 0.75000 0.96434 0.27010 1.00000
Rb2 Rb 0.25000 0.03566 0.72990 1.00000
Rb3 Rb 0.25000 0.53566 0.77010 1.00000
Rb4 Rb 0.75000 0.89959 0.86130 1.00000
Rb5 Rb 0.25000 0.60041 0.36130 1.00000
Rb6 Rb 0.75000 0.39959 0.63870 1.00000
Rb7 Rb 0.25000 0.10041 0.13870 1.00000
Rb8 Rb 0.75000 0.46434 0.22990 1.00000
V1 V 0.50000 0.00000 0.50000 1.00000
V2 V 0.75000 0.28354 0.44208 1.00000
V3 V 0.25000 0.71646 0.55792 1.00000
V4 V 0.25000 0.21646 0.94208 1.00000
V5 V 0.00000 0.00000 0.50000 1.00000
V6 V 0.75000 0.78354 0.05792 1.00000
V7 V 0.50000 0.50000 0.00000 1.00000
V8 V 0.00000 0.50000 0.00000 1.00000
As1 As 0.75000 0.67765 0.44401 1.00000
As2 As 0.25000 0.82235 0.94401 1.00000
As3 As 0.25000 0.18456 0.35934 1.00000
As4 As 0.25000 0.32235 0.55599 1.00000
As5 As 0.75000 0.81544 0.64066 1.00000
As6 As 0.75000 0.17765 0.05599 1.00000
As7 As 0.75000 0.31544 0.85934 1.00000
As8 As 0.25000 0.68456 0.14066 1.00000
O1 O 0.99036 0.70191 0.63205 1.00000
O2 O 0.25000 0.44131 0.93598 1.00000
O3 O 0.25000 0.04067 0.42618 1.00000
O4 O 0.75000 0.05869 0.43598 1.00000
O5 O 0.25000 0.54067 0.07382 1.00000
O6 O 0.25000 0.58940 0.21791 1.00000
O7 O 0.75000 0.99623 0.02429 1.00000
O8 O 0.25000 0.08940 0.28209 1.00000
O9 O 0.25000 0.94131 0.56402 1.00000
O10 O 0.25000 0.81254 0.85450 1.00000
O11 O 0.00964 0.79809 0.13205 1.00000
O12 O 0.49488 0.73205 0.97744 1.00000
O13 O 0.25000 0.50377 0.52429 1.00000
O14 O 0.50964 0.70191 0.63205 1.00000
O15 O 0.25000 0.31254 0.64550 1.00000
O16 O 0.75000 0.45933 0.92618 1.00000
O17 O 0.49036 0.29809 0.36795 1.00000
O18 O 0.49488 0.23205 0.52256 1.00000
O19 O 0.50512 0.26795 0.02256 1.00000
O20 O 0.75000 0.18746 0.14550 1.00000
O21 O 0.75000 0.49623 0.47571 1.00000
O22 O 0.00964 0.29809 0.36795 1.00000
O23 O 0.49036 0.79809 0.13205 1.00000
O24 O 0.50964 0.20191 0.86795 1.00000
O25 O 0.99488 0.26795 0.02256 1.00000
O26 O 0.75000 0.55869 0.06402 1.00000
O27 O 0.25000 0.00377 0.97571 1.00000
O28 O 0.50512 0.76795 0.47744 1.00000
O29 O 0.75000 0.91060 0.71791 1.00000
O30 O 0.00512 0.73205 0.97744 1.00000
O31 O 0.00512 0.23205 0.52256 1.00000
O32 O 0.99036 0.20191 0.86795 1.00000
O33 O 0.75000 0.41060 0.78209 1.00000
O34 O 0.99488 0.76795 0.47744 1.00000
O35 O 0.75000 0.95933 0.57382 1.00000
O36 O 0.75000 0.68746 0.35450 1.00000
