RbV(PO4)2
Alexandria ALEXAlex-ID: agm005288415 · Space group: P2_1/c (#14)
Basic Information
Formula
RbV(PO4)2
Alex-ID
agm005288415
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
663.21
ų
Cell a
8.7409
Å
Cell b
5.1217
Å
Cell c
14.8274
Å
α angle
87.58
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbV(PO4)2
Rb
4.00 · 8.3%
V
4.00 · 8.3%
P
8.00 · 16.7%
O
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0567
eV/atom
Formation energy
-2.5446
eV/atom
Corrected total energy
-364.4251
eV
Raw total energy
-335.2239
eV
Electronic Structure
Indirect band gap
1.2507
eV
Direct band gap
1.2753
eV
DOS at Fermi level
-0.0171
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
ABC2D8_11_spg14
Decomposition
RbV(PO4)2
Computed at
2022-12-15 14:56:37.316549
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: agm005288415).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005288415
data_agm005288415
_cell_length_a 8.74085
_cell_length_b 5.12173
_cell_length_c 14.82740
_cell_angle_alpha 87.58225
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 663.20670
_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 0.51765 0.73092 0.60170 1.00000
Rb2 Rb 0.01765 0.26908 0.89830 1.00000
Rb3 Rb 0.48235 0.26908 0.39830 1.00000
Rb4 Rb 0.98235 0.73092 0.10170 1.00000
V1 V 0.51459 0.25663 0.84877 1.00000
V2 V 0.01459 0.74337 0.65123 1.00000
V3 V 0.48541 0.74337 0.15123 1.00000
V4 V 0.98541 0.25663 0.34877 1.00000
P1 P 0.82154 0.26157 0.55333 1.00000
P2 P 0.32154 0.73843 0.94667 1.00000
P3 P 0.17846 0.73843 0.44667 1.00000
P4 P 0.67846 0.26157 0.05333 1.00000
P5 P 0.74198 0.76982 0.81902 1.00000
P6 P 0.24198 0.23018 0.68098 1.00000
P7 P 0.25802 0.23018 0.18098 1.00000
P8 P 0.75802 0.76982 0.31902 1.00000
O1 O 0.37667 0.25830 0.75052 1.00000
O2 O 0.87667 0.74170 0.74948 1.00000
O3 O 0.62333 0.74170 0.24948 1.00000
O4 O 0.12333 0.25830 0.25052 1.00000
O5 O 0.42015 0.95705 0.89914 1.00000
O6 O 0.92015 0.04295 0.60086 1.00000
O7 O 0.57985 0.04295 0.10086 1.00000
O8 O 0.07985 0.95705 0.39914 1.00000
O9 O 0.63869 0.26710 0.95007 1.00000
O10 O 0.13869 0.73290 0.54993 1.00000
O11 O 0.36131 0.73290 0.04993 1.00000
O12 O 0.86131 0.26710 0.45007 1.00000
O13 O 0.37421 0.47570 0.90800 1.00000
O14 O 0.87421 0.52430 0.59200 1.00000
O15 O 0.62579 0.52430 0.09200 1.00000
O16 O 0.12579 0.47570 0.40800 1.00000
O17 O 0.62175 0.55037 0.79681 1.00000
O18 O 0.12175 0.44963 0.70319 1.00000
O19 O 0.37825 0.44963 0.20319 1.00000
O20 O 0.87825 0.55037 0.29681 1.00000
O21 O 0.66090 0.03531 0.79117 1.00000
O22 O 0.16090 0.96469 0.70883 1.00000
O23 O 0.33910 0.96469 0.20883 1.00000
O24 O 0.83910 0.03531 0.29117 1.00000
O25 O 0.65333 0.22295 0.56568 1.00000
O26 O 0.15333 0.77705 0.93432 1.00000
O27 O 0.34667 0.77705 0.43432 1.00000
O28 O 0.84667 0.22295 0.06568 1.00000
O29 O 0.80250 0.75306 0.91305 1.00000
O30 O 0.30250 0.24694 0.58695 1.00000
O31 O 0.19750 0.24694 0.08695 1.00000
O32 O 0.69750 0.75306 0.41305 1.00000
