RbPO3
Alexandria ALEXAlex-ID: agm002172003 · Space group: P2_1/c (#14)
Basic Information
Formula
RbPO3
Alex-ID
agm002172003
Elements
3
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,122.60
ų
Cell a
7.7258
Å
Cell b
11.6244
Å
Cell c
12.7879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbPO3
P
12.00 · 20.0%
O
36.00 · 60.0%
Rb
12.00 · 20.0%
Energy & Stability
Energy above hull
0.0074
eV/atom
Formation energy
-2.6795
eV/atom
Corrected total energy
-415.7958
eV
Raw total energy
-390.5133
eV
Electronic Structure
Indirect band gap
4.8485
eV
Direct band gap
4.8518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3391
μB
Additional Information
Prototype ID
ABC3_465_spg14
Decomposition
RbPO3
Computed at
2023-03-26 13:00:57.080357
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: agm002172003).
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 agm002172003
data_agm002172003
_cell_length_a 7.72575
_cell_length_b 11.62438
_cell_length_c 12.78792
_cell_angle_alpha 90.00016
_cell_angle_beta 89.99993
_cell_angle_gamma 102.17872
_cell_volume 1122.59886
_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
P1 P 0.22325 0.83175 0.44082 1.00000
P2 P 0.37038 0.66269 0.56359 1.00000
P3 P 0.77675 0.16825 0.55918 1.00000
P4 P 0.57458 0.31777 0.66737 1.00000
P5 P 0.72325 0.33175 0.05918 1.00000
P6 P 0.27676 0.66825 0.94082 1.00000
P7 P 0.12962 0.83731 0.06360 1.00000
P8 P 0.62962 0.33731 0.43641 1.00000
P9 P 0.92542 0.18223 0.16737 1.00000
P10 P 0.87038 0.16269 0.93641 1.00000
P11 P 0.07458 0.81777 0.83263 1.00000
P12 P 0.42542 0.68223 0.33263 1.00000
O1 O 0.04443 0.75369 0.42326 1.00000
O2 O 0.09608 0.21229 0.22687 1.00000
O3 O 0.50903 0.67780 0.64714 1.00000
O4 O 0.77501 0.08894 0.20701 1.00000
O5 O 0.76262 0.03788 0.55379 1.00000
O6 O 0.49097 0.32220 0.35286 1.00000
O7 O 0.73738 0.46213 0.05379 1.00000
O8 O 0.59608 0.71229 0.27313 1.00000
O9 O 0.72498 0.41106 0.70700 1.00000
O10 O 0.90392 0.78771 0.77313 1.00000
O11 O 0.13678 0.69269 0.85120 1.00000
O12 O 0.23738 0.96213 0.44621 1.00000
O13 O 0.70719 0.06696 0.92690 1.00000
O14 O 0.63678 0.19269 0.64880 1.00000
O15 O 0.36322 0.80731 0.35120 1.00000
O16 O 0.95556 0.24630 0.57674 1.00000
O17 O 0.27501 0.58894 0.29300 1.00000
O18 O 0.54443 0.25369 0.07674 1.00000
O19 O 0.68424 0.20938 0.45391 1.00000
O20 O 0.97333 0.14992 0.04714 1.00000
O21 O 0.79280 0.43304 0.42690 1.00000
O22 O 0.81576 0.29062 0.95391 1.00000
O23 O 0.47333 0.64992 0.45286 1.00000
O24 O 0.86322 0.30731 0.14880 1.00000
O25 O 0.02666 0.85008 0.95286 1.00000
O26 O 0.29281 0.93304 0.07309 1.00000
O27 O 0.18424 0.70938 0.04609 1.00000
O28 O 0.31576 0.79062 0.54609 1.00000
O29 O 0.26262 0.53787 0.94621 1.00000
O30 O 0.99096 0.82219 0.14714 1.00000
O31 O 0.45557 0.74631 0.92326 1.00000
O32 O 0.40393 0.28771 0.72687 1.00000
O33 O 0.00903 0.17780 0.85286 1.00000
O34 O 0.20719 0.56696 0.57310 1.00000
O35 O 0.52667 0.35008 0.54714 1.00000
O36 O 0.22499 0.91106 0.79300 1.00000
Rb1 Rb 0.89966 0.59573 0.24603 1.00000
Rb2 Rb 0.15283 0.37857 0.41928 1.00000
Rb3 Rb 0.15633 0.07387 0.63852 1.00000
Rb4 Rb 0.65283 0.87857 0.08072 1.00000
Rb5 Rb 0.84367 0.92612 0.36148 1.00000
Rb6 Rb 0.65633 0.57388 0.86148 1.00000
Rb7 Rb 0.34717 0.12143 0.91928 1.00000
Rb8 Rb 0.10034 0.40427 0.75397 1.00000
Rb9 Rb 0.60034 0.90427 0.74603 1.00000
Rb10 Rb 0.84717 0.62143 0.58072 1.00000
Rb11 Rb 0.39966 0.09573 0.25397 1.00000
Rb12 Rb 0.34367 0.42612 0.13852 1.00000
