RbP3W2O13
Alexandria ALEXAlex-ID: agm019884012 · Space group: P2_1/c (#14)
Basic Information
Formula
RbP3W2O13
Alex-ID
agm019884012
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,222.98
ų
Cell a
6.5009
Å
Cell b
19.8914
Å
Cell c
9.8109
Å
α angle
90.00
°
β angle
105.42
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbP3W2O13
Rb
4.00 · 5.3%
P
12.00 · 15.8%
W
8.00 · 10.5%
O
52.00 · 68.4%
Energy & Stability
Energy above hull
0.0075
eV/atom
Formation energy
-2.5087
eV/atom
Corrected total energy
-620.8988
eV
Raw total energy
-549.5717
eV
Electronic Structure
Indirect band gap
3.0976
eV
Direct band gap
3.1793
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C3D13_0_spg14
Decomposition
RbP2WO8 PWO5
Computed at
2025-01-08 11:57:55
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: agm019884012).
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 agm019884012
data_agm019884012
_cell_length_a 6.50090
_cell_length_b 19.89140
_cell_length_c 9.81089
_cell_angle_alpha 90.00000
_cell_angle_beta 105.42210
_cell_angle_gamma 90.00000
_cell_volume 1222.98469
_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 0.54428 0.67424 0.86925 1.00000
Rb2 Rb 0.95572 0.17424 0.13075 1.00000
Rb3 Rb 0.45572 0.32576 0.13075 1.00000
Rb4 Rb 0.04428 0.82576 0.86925 1.00000
P1 P 0.82728 0.82417 0.46757 1.00000
P2 P 0.67272 0.32417 0.53243 1.00000
P3 P 0.17272 0.17583 0.53243 1.00000
P4 P 0.32728 0.67583 0.46757 1.00000
P5 P 0.50726 0.96692 0.79525 1.00000
P6 P 0.99274 0.46692 0.20475 1.00000
P7 P 0.49274 0.03308 0.20475 1.00000
P8 P 0.00726 0.53308 0.79525 1.00000
P9 P 0.76447 0.08837 0.78606 1.00000
P10 P 0.73553 0.58837 0.21394 1.00000
P11 P 0.23553 0.91163 0.21394 1.00000
P12 P 0.26447 0.41163 0.78606 1.00000
W1 W 0.86614 0.66265 0.56404 1.00000
W2 W 0.63386 0.16265 0.43596 1.00000
W3 W 0.13386 0.33735 0.43596 1.00000
W4 W 0.36614 0.83735 0.56404 1.00000
W5 W 0.68856 0.88095 0.11888 1.00000
W6 W 0.81144 0.38095 0.88112 1.00000
W7 W 0.31144 0.11905 0.88112 1.00000
W8 W 0.18856 0.61905 0.11888 1.00000
O1 O 0.54938 0.65300 0.55632 1.00000
O2 O 0.95062 0.15300 0.44368 1.00000
O3 O 0.45062 0.34700 0.44368 1.00000
O4 O 0.04938 0.84700 0.55632 1.00000
O5 O 0.90725 0.56758 0.65453 1.00000
O6 O 0.59275 0.06758 0.34547 1.00000
O7 O 0.09275 0.43242 0.34547 1.00000
O8 O 0.40725 0.93242 0.65453 1.00000
O9 O 0.17544 0.65479 0.55737 1.00000
O10 O 0.32456 0.15479 0.44263 1.00000
O11 O 0.82456 0.34521 0.44263 1.00000
O12 O 0.67544 0.84521 0.55737 1.00000
O13 O 0.91721 0.70720 0.72470 1.00000
O14 O 0.58279 0.20720 0.27530 1.00000
O15 O 0.08279 0.29280 0.27530 1.00000
O16 O 0.41721 0.79280 0.72470 1.00000
O17 O 0.70982 0.00932 0.77434 1.00000
O18 O 0.79018 0.50932 0.22566 1.00000
O19 O 0.29018 0.99068 0.22566 1.00000
O20 O 0.20982 0.49068 0.77434 1.00000
O21 O 0.81711 0.74794 0.43795 1.00000
O22 O 0.68289 0.24794 0.56205 1.00000
O23 O 0.18289 0.25206 0.56205 1.00000
O24 O 0.31711 0.75206 0.43795 1.00000
O25 O 0.69689 0.79856 0.05664 1.00000
O26 O 0.80311 0.29856 0.94336 1.00000
O27 O 0.30311 0.20144 0.94336 1.00000
O28 O 0.19689 0.70144 0.05664 1.00000
O29 O 0.36849 0.87913 0.12261 1.00000
O30 O 0.13151 0.37913 0.87739 1.00000
O31 O 0.63151 0.12087 0.87739 1.00000
O32 O 0.86849 0.62087 0.12261 1.00000
O33 O 0.78145 0.61466 0.36351 1.00000
O34 O 0.71855 0.11466 0.63649 1.00000
O35 O 0.21855 0.38534 0.63649 1.00000
O36 O 0.28145 0.88534 0.36351 1.00000
O37 O 0.00070 0.90749 0.12912 1.00000
O38 O 0.49930 0.40749 0.87088 1.00000
O39 O 0.99930 0.09251 0.87088 1.00000
O40 O 0.50070 0.59251 0.12912 1.00000
O41 O 0.60341 0.91608 0.91063 1.00000
O42 O 0.89659 0.41608 0.08937 1.00000
O43 O 0.39659 0.08392 0.08937 1.00000
O44 O 0.10341 0.58392 0.91063 1.00000
O45 O 0.64926 0.98410 0.16676 1.00000
O46 O 0.85074 0.48410 0.83324 1.00000
O47 O 0.35074 0.01590 0.83324 1.00000
O48 O 0.14926 0.51590 0.16676 1.00000
O49 O 0.76916 0.86299 0.32758 1.00000
O50 O 0.73084 0.36299 0.67242 1.00000
O51 O 0.23084 0.13701 0.67242 1.00000
O52 O 0.26916 0.63701 0.32758 1.00000
