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HEAS Data Platform · Materials Science Database

RbV3Si2P6O25

Alexandria ALEX

Alex-ID: agm010884993 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
RbV3Si2P6O25
Alex-ID
agm010884993
Elements
5
Sites
74
Space group
P-31c (#163)
Crystal system
trigonal
Volume
1,046.54
ų
Cell a
8.3908
Å
Cell b
8.3908
Å
Cell c
17.1639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV3Si2P6O25
Rb
2.00 · 2.7%
V
6.00 · 8.1%
Si
4.00 · 5.4%
P
12.00 · 16.2%
O
50.00 · 67.6%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-2.7558
eV/atom
Corrected total energy
-595.0945
eV
Raw total energy
-549.8880
eV

Electronic Structure

Indirect band gap
0.0137
eV
Direct band gap
0.0137
eV
DOS at Fermi level
14.6927
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3D6E25_1_spg163

Decomposition

VP2O7 RbVP2O7 SiO2

Computed at

2024-08-24 23:59:23.218498

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: agm010884993).

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 agm010884993
data_agm010884993
_cell_length_a     8.39084
_cell_length_b     8.39084
_cell_length_c     17.16393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1046.54463
_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 0.25000 1.00000
  Rb2 Rb 0.66667 0.33333 0.75000 1.00000
  V1 V 0.66667 0.33333 0.25000 1.00000
  V2 V 0.33333 0.66667 0.75000 1.00000
  V3 V 0.33333 0.66667 0.47650 1.00000
  V4 V 0.66667 0.33333 0.52350 1.00000
  V5 V 0.33333 0.66667 0.02350 1.00000
  V6 V 0.66667 0.33333 0.97650 1.00000
  Si1 Si 0.00000 0.00000 0.40695 1.00000
  Si2 Si 0.00000 0.00000 0.59305 1.00000
  Si3 Si 0.00000 0.00000 0.09305 1.00000
  Si4 Si 0.00000 0.00000 0.90695 1.00000
  P1 P 0.66729 0.05102 0.39034 1.00000
  P2 P 0.33271 0.94898 0.60966 1.00000
  P3 P 0.38373 0.33271 0.39034 1.00000
  P4 P 0.66729 0.61627 0.10966 1.00000
  P5 P 0.61627 0.66729 0.60966 1.00000
  P6 P 0.33271 0.38373 0.89034 1.00000
  P7 P 0.94898 0.61627 0.39034 1.00000
  P8 P 0.38373 0.05102 0.10966 1.00000
  P9 P 0.05102 0.38373 0.60966 1.00000
  P10 P 0.61627 0.94898 0.89034 1.00000
  P11 P 0.94898 0.33271 0.10966 1.00000
  P12 P 0.05102 0.66729 0.89034 1.00000
  O1 O 0.17251 0.18902 0.37310 1.00000
  O2 O 0.82749 0.81098 0.62690 1.00000
  O3 O 0.01651 0.82749 0.37310 1.00000
  O4 O 0.17251 0.98349 0.12690 1.00000
  O5 O 0.98349 0.17251 0.62690 1.00000
  O6 O 0.82749 0.01651 0.87310 1.00000
  O7 O 0.81098 0.98349 0.37310 1.00000
  O8 O 0.01651 0.18902 0.12690 1.00000
  O9 O 0.18902 0.01651 0.62690 1.00000
  O10 O 0.98349 0.81098 0.87310 1.00000
  O11 O 0.81098 0.82749 0.12690 1.00000
  O12 O 0.18902 0.17251 0.87310 1.00000
  O13 O 0.65550 0.13524 0.31315 1.00000
  O14 O 0.34450 0.86476 0.68685 1.00000
  O15 O 0.47973 0.34450 0.31315 1.00000
  O16 O 0.65550 0.52027 0.18685 1.00000
  O17 O 0.52027 0.65550 0.68685 1.00000
  O18 O 0.34450 0.47973 0.81315 1.00000
  O19 O 0.86476 0.52027 0.31315 1.00000
  O20 O 0.47973 0.13524 0.18685 1.00000
  O21 O 0.13524 0.47973 0.68685 1.00000
  O22 O 0.52027 0.86476 0.81315 1.00000
  O23 O 0.86476 0.34450 0.18685 1.00000
  O24 O 0.13524 0.65550 0.81315 1.00000
  O25 O 0.39555 0.51748 0.40610 1.00000
  O26 O 0.60445 0.48252 0.59390 1.00000
  O27 O 0.12193 0.60445 0.40610 1.00000
  O28 O 0.39555 0.87807 0.09390 1.00000
  O29 O 0.87807 0.39555 0.59390 1.00000
  O30 O 0.60445 0.12193 0.90610 1.00000
  O31 O 0.48252 0.87807 0.40610 1.00000
  O32 O 0.12193 0.51748 0.09390 1.00000
  O33 O 0.51748 0.12193 0.59390 1.00000
  O34 O 0.87807 0.48252 0.90610 1.00000
  O35 O 0.48252 0.60445 0.09390 1.00000
  O36 O 0.51748 0.39555 0.90610 1.00000
  O37 O 0.74126 0.18567 0.45893 1.00000
  O38 O 0.25874 0.81433 0.54107 1.00000
  O39 O 0.44441 0.25874 0.45893 1.00000
  O40 O 0.74126 0.55559 0.04107 1.00000
  O41 O 0.55559 0.74126 0.54107 1.00000
  O42 O 0.25874 0.44441 0.95893 1.00000
  O43 O 0.81433 0.55559 0.45893 1.00000
  O44 O 0.44441 0.18567 0.04107 1.00000
  O45 O 0.18567 0.44441 0.54107 1.00000
  O46 O 0.55559 0.81433 0.95893 1.00000
  O47 O 0.81433 0.25874 0.04107 1.00000
  O48 O 0.18567 0.74126 0.95893 1.00000
  O49 O 0.00000 0.00000 0.50000 1.00000
  O50 O 0.00000 0.00000 0.00000 1.00000
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