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RbV3Ge2P6O25

Alexandria ALEX

Alex-ID: agm010885451 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
RbV3Ge2P6O25
Alex-ID
agm010885451
Elements
5
Sites
74
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,051.01
ų
Cell a
8.3421
Å
Cell b
8.3421
Å
Cell c
17.4392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV3Ge2P6O25
Rb
2.00 · 2.7%
V
6.00 · 8.1%
Ge
4.00 · 5.4%
P
12.00 · 16.2%
O
50.00 · 67.6%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-2.5607
eV/atom
Corrected total energy
-577.4362
eV
Raw total energy
-532.2297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
17.2522
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3D6E25_0_spg163

Decomposition

RbVP2O7 RbV3P5O19 Ge5P6O25 VPO4 GeO2

Computed at

2025-02-01 10:39:03

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: agm010885451).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010885451
data_agm010885451
_cell_length_a     8.34206
_cell_length_b     8.34206
_cell_length_c     17.43925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1051.00594
_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 0.33333 0.66667 0.25023 1.00000
  Rb2 Rb 0.66667 0.33333 0.75023 1.00000
  V1 V 0.66667 0.33333 0.25044 1.00000
  V2 V 0.33333 0.66667 0.75044 1.00000
  V3 V 0.33333 0.66667 0.48012 1.00000
  V4 V 0.66667 0.33333 0.52086 1.00000
  V5 V 0.33333 0.66667 0.02086 1.00000
  V6 V 0.66667 0.33333 0.98012 1.00000
  Ge1 Ge 0.00000 0.00000 0.40216 1.00000
  Ge2 Ge 0.00000 0.00000 0.59704 1.00000
  Ge3 Ge 0.00000 0.00000 0.09704 1.00000
  Ge4 Ge 0.00000 0.00000 0.90216 1.00000
  P1 P 0.65850 0.04922 0.38955 1.00000
  P2 P 0.34150 0.95096 0.61113 1.00000
  P3 P 0.39072 0.34150 0.38955 1.00000
  P4 P 0.65850 0.60946 0.11113 1.00000
  P5 P 0.60946 0.65850 0.61113 1.00000
  P6 P 0.34150 0.39072 0.88955 1.00000
  P7 P 0.95078 0.60928 0.38955 1.00000
  P8 P 0.39054 0.04904 0.11113 1.00000
  P9 P 0.04904 0.39054 0.61113 1.00000
  P10 P 0.60928 0.95078 0.88955 1.00000
  P11 P 0.95096 0.34150 0.11113 1.00000
  P12 P 0.04922 0.65850 0.88955 1.00000
  O1 O 0.17770 0.21078 0.36614 1.00000
  O2 O 0.82348 0.78860 0.63300 1.00000
  O3 O 0.03309 0.82230 0.36614 1.00000
  O4 O 0.17652 0.96512 0.13300 1.00000
  O5 O 0.96512 0.17652 0.63300 1.00000
  O6 O 0.82230 0.03309 0.86614 1.00000
  O7 O 0.78922 0.96691 0.36614 1.00000
  O8 O 0.03488 0.21140 0.13300 1.00000
  O9 O 0.21140 0.03488 0.63300 1.00000
  O10 O 0.96691 0.78922 0.86614 1.00000
  O11 O 0.78860 0.82348 0.13300 1.00000
  O12 O 0.21078 0.17770 0.86614 1.00000
  O13 O 0.63779 0.12830 0.31319 1.00000
  O14 O 0.35709 0.86972 0.68781 1.00000
  O15 O 0.49052 0.36221 0.31319 1.00000
  O16 O 0.64291 0.51263 0.18781 1.00000
  O17 O 0.51263 0.64291 0.68781 1.00000
  O18 O 0.36221 0.49052 0.81319 1.00000
  O19 O 0.87170 0.50948 0.31319 1.00000
  O20 O 0.48737 0.13028 0.18781 1.00000
  O21 O 0.13028 0.48737 0.68781 1.00000
  O22 O 0.50948 0.87170 0.81319 1.00000
  O23 O 0.86972 0.35709 0.18781 1.00000
  O24 O 0.12830 0.63779 0.81319 1.00000
  O25 O 0.41259 0.52867 0.41177 1.00000
  O26 O 0.58497 0.47004 0.58977 1.00000
  O27 O 0.11608 0.58741 0.41177 1.00000
  O28 O 0.41503 0.88507 0.08977 1.00000
  O29 O 0.88507 0.41503 0.58977 1.00000
  O30 O 0.58741 0.11608 0.91177 1.00000
  O31 O 0.47133 0.88392 0.41177 1.00000
  O32 O 0.11493 0.52996 0.08977 1.00000
  O33 O 0.52996 0.11493 0.58977 1.00000
  O34 O 0.88392 0.47133 0.91177 1.00000
  O35 O 0.47004 0.58497 0.08977 1.00000
  O36 O 0.52867 0.41259 0.91177 1.00000
  O37 O 0.75056 0.19289 0.45335 1.00000
  O38 O 0.25049 0.80730 0.54707 1.00000
  O39 O 0.44233 0.24944 0.45335 1.00000
  O40 O 0.74951 0.55682 0.04707 1.00000
  O41 O 0.55682 0.74951 0.54707 1.00000
  O42 O 0.24944 0.44233 0.95335 1.00000
  O43 O 0.80711 0.55767 0.45335 1.00000
  O44 O 0.44318 0.19270 0.04707 1.00000
  O45 O 0.19270 0.44318 0.54707 1.00000
  O46 O 0.55767 0.80711 0.95335 1.00000
  O47 O 0.80730 0.25049 0.04707 1.00000
  O48 O 0.19289 0.75056 0.95335 1.00000
  O49 O 0.00000 0.00000 0.49960 1.00000
  O50 O 0.00000 0.00000 0.99960 1.00000
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