Rb3V4P12(WO12)4
Alexandria ALEXAlex-ID: agm010653052 · Space group: P1 (#1)
Basic Information
Formula
Rb3V4P12(WO12)4
Alex-ID
agm010653052
Elements
5
Sites
71
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,023.11
ų
Cell a
8.8714
Å
Cell b
9.2140
Å
Cell c
12.5169
Å
α angle
90.38
°
β angle
90.16
°
γ angle
89.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3V4P12(WO12)4
Rb
3.00 · 4.2%
V
4.00 · 5.6%
P
12.00 · 16.9%
W
4.00 · 5.6%
O
48.00 · 67.6%
Energy & Stability
Energy above hull
0.0221
eV/atom
Formation energy
-2.5875
eV/atom
Corrected total energy
-577.8111
eV
Raw total energy
-519.9692
eV
Electronic Structure
Indirect band gap
0.7235
eV
Direct band gap
0.7254
eV
DOS at Fermi level
-0.3320
Total magnetisation
11.0000
μB
Additional Information
Prototype ID
A3B4C4D12E48_1_spg6
Decomposition
VP6(WO8)3 RbVP2O7 WO3
Computed at
2025-03-30 11:35:22.857242
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: agm010653052).
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 agm010653052
data_agm010653052
_cell_length_a 8.87136
_cell_length_b 9.21398
_cell_length_c 12.51687
_cell_angle_alpha 90.38349
_cell_angle_beta 90.15621
_cell_angle_gamma 89.93273
_cell_volume 1023.10813
_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 0.18196 0.66589 0.49677 1.00000
Rb2 Rb 0.83829 0.34067 0.00185 1.00000
Rb3 Rb 0.16392 0.84161 0.99986 1.00000
V1 V 0.75299 0.52669 0.64940 1.00000
V2 V 0.25010 0.03063 0.34672 1.00000
V3 V 0.75192 0.52911 0.36200 1.00000
V4 V 0.24595 0.02871 0.63818 1.00000
P1 P 0.02293 0.75255 0.74108 1.00000
P2 P 0.97421 0.25433 0.25949 1.00000
P3 P 0.97427 0.25269 0.73925 1.00000
P4 P 0.02218 0.75267 0.25535 1.00000
P5 P 0.58739 0.85406 0.62053 1.00000
P6 P 0.40098 0.13308 0.11711 1.00000
P7 P 0.59900 0.63435 0.88166 1.00000
P8 P 0.41286 0.36071 0.38253 1.00000
P9 P 0.40090 0.13403 0.87635 1.00000
P10 P 0.59102 0.85966 0.38504 1.00000
P11 P 0.41568 0.35435 0.62119 1.00000
P12 P 0.59694 0.63398 0.12214 1.00000
W1 W 0.24623 0.47219 0.15778 1.00000
W2 W 0.75228 0.97340 0.85020 1.00000
W3 W 0.24599 0.47249 0.84915 1.00000
W4 W 0.75153 0.97450 0.15848 1.00000
O1 O 0.57811 0.39796 0.63919 1.00000
O2 O 0.42818 0.60398 0.13068 1.00000
O3 O 0.57026 0.10700 0.86297 1.00000
O4 O 0.42572 0.89619 0.37141 1.00000
O5 O 0.43117 0.60377 0.86408 1.00000
O6 O 0.57744 0.39620 0.36618 1.00000
O7 O 0.42153 0.88247 0.63625 1.00000
O8 O 0.56933 0.10381 0.12847 1.00000
O9 O 0.70852 0.54896 0.81260 1.00000
O10 O 0.30155 0.45810 0.32078 1.00000
O11 O 0.69229 0.94185 0.69626 1.00000
O12 O 0.29551 0.04088 0.18208 1.00000
O13 O 0.30480 0.44461 0.69262 1.00000
O14 O 0.70110 0.54513 0.19131 1.00000
O15 O 0.29512 0.04658 0.80694 1.00000
O16 O 0.69975 0.95146 0.31949 1.00000
O17 O 0.61920 0.69037 0.63216 1.00000
O18 O 0.37909 0.29733 0.12339 1.00000
O19 O 0.61521 0.80015 0.87979 1.00000
O20 O 0.38637 0.19987 0.36886 1.00000
O21 O 0.38338 0.29996 0.87459 1.00000
O22 O 0.61078 0.69537 0.37373 1.00000
O23 O 0.39601 0.19249 0.63181 1.00000
O24 O 0.61861 0.79839 0.12413 1.00000
O25 O 0.78700 0.52253 0.49897 1.00000
O26 O 0.19972 0.48997 0.99120 1.00000
O27 O 0.80019 0.99410 0.99204 1.00000
O28 O 0.21563 0.01694 0.50594 1.00000
O29 O 0.64338 0.90454 0.50598 1.00000
O30 O 0.35576 0.08419 0.99576 1.00000
O31 O 0.64353 0.58200 0.00078 1.00000
O32 O 0.36453 0.40747 0.50453 1.00000
O33 O 0.92651 0.65994 0.66423 1.00000
O34 O 0.06632 0.34087 0.17267 1.00000
O35 O 0.92824 0.83389 0.82717 1.00000
O36 O 0.07457 0.16303 0.33099 1.00000
O37 O 0.06436 0.34051 0.82513 1.00000
O38 O 0.92296 0.66325 0.32902 1.00000
O39 O 0.07434 0.17065 0.66301 1.00000
O40 O 0.93228 0.84256 0.17052 1.00000
O41 O 0.87462 0.36469 0.67822 1.00000
O42 O 0.12025 0.65185 0.18221 1.00000
O43 O 0.86842 0.15369 0.80509 1.00000
O44 O 0.12276 0.85218 0.32197 1.00000
O45 O 0.12913 0.65235 0.80735 1.00000
O46 O 0.87859 0.36105 0.32284 1.00000
O47 O 0.11565 0.85781 0.67607 1.00000
O48 O 0.87312 0.15558 0.18640 1.00000
