Navigation

HEAS Data Platform · Materials Science Database

Al2V6Si2P12O49

Alexandria ALEX

Alex-ID: agm010143034 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Al2V6Si2P12O49
Alex-ID
agm010143034
Elements
5
Sites
71
Space group
R-3 (#148)
Crystal system
trigonal
Volume
905.88
ų
Cell a
15.6561
Å
Cell b
15.6561
Å
Cell c
15.6561
Å
α angle
31.05
°
β angle
31.05
°
γ angle
31.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V6Si2P12O49
Al
2.00 · 2.8%
V
6.00 · 8.5%
Si
2.00 · 2.8%
P
12.00 · 16.9%
O
49.00 · 69.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-2.7420
eV/atom
Corrected total energy
-575.6003
eV
Raw total energy
-531.0961
eV

Electronic Structure

Indirect band gap
0.7912
eV
Direct band gap
0.7914
eV
DOS at Fermi level
-0.5912
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B2C6D12E49_0_spg148

Decomposition

VPO4 V4O9 VP2O7 AlPO4 SiO2

Computed at

2025-05-22 18:05:24.171955

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: agm010143034).

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 agm010143034
data_agm010143034
_cell_length_a     15.65614
_cell_length_b     15.65614
_cell_length_c     15.65614
_cell_angle_alpha  31.05249
_cell_angle_beta   31.05249
_cell_angle_gamma  31.05249
_cell_volume       905.88121
_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
  Al1 Al 0.17363 0.17363 0.17363 1.00000
  Al2 Al 0.82637 0.82637 0.82637 1.00000
  V1 V 0.34101 0.34101 0.34101 1.00000
  V2 V 0.92880 0.92880 0.92880 1.00000
  V3 V 0.76002 0.76002 0.76002 1.00000
  V4 V 0.23998 0.23998 0.23998 1.00000
  V5 V 0.07120 0.07120 0.07120 1.00000
  V6 V 0.65899 0.65899 0.65899 1.00000
  Si1 Si 0.46419 0.46419 0.46419 1.00000
  Si2 Si 0.53581 0.53581 0.53581 1.00000
  P1 P 0.58851 0.88235 0.15477 1.00000
  P2 P 0.88235 0.15477 0.58851 1.00000
  P3 P 0.11765 0.84523 0.41149 1.00000
  P4 P 0.57469 0.29778 0.00081 1.00000
  P5 P 0.00081 0.57469 0.29778 1.00000
  P6 P 0.41149 0.11765 0.84523 1.00000
  P7 P 0.99919 0.42531 0.70222 1.00000
  P8 P 0.70222 0.99919 0.42531 1.00000
  P9 P 0.84523 0.41149 0.11765 1.00000
  P10 P 0.42531 0.70222 0.99919 1.00000
  P11 P 0.29778 0.00081 0.57469 1.00000
  P12 P 0.15477 0.58851 0.88235 1.00000
  O1 O 0.56633 0.72021 0.35962 1.00000
  O2 O 0.18970 0.94601 0.32293 1.00000
  O3 O 0.84768 0.06745 0.22548 1.00000
  O4 O 0.35962 0.56633 0.72021 1.00000
  O5 O 0.17296 0.39018 0.04976 1.00000
  O6 O 0.32293 0.18970 0.94601 1.00000
  O7 O 0.07337 0.69901 0.93849 1.00000
  O8 O 0.60982 0.95024 0.82704 1.00000
  O9 O 0.75342 0.82378 0.47536 1.00000
  O10 O 0.64038 0.43367 0.27979 1.00000
  O11 O 0.84352 0.57197 0.49170 1.00000
  O12 O 0.82704 0.60982 0.95024 1.00000
  O13 O 0.47536 0.75342 0.82378 1.00000
  O14 O 0.06745 0.22548 0.84768 1.00000
  O15 O 0.92663 0.30099 0.06151 1.00000
  O16 O 0.39018 0.04976 0.17296 1.00000
  O17 O 0.42803 0.50830 0.15648 1.00000
  O18 O 0.24658 0.17622 0.52464 1.00000
  O19 O 0.05399 0.67707 0.81030 1.00000
  O20 O 0.27979 0.64038 0.43367 1.00000
  O21 O 0.57197 0.49170 0.84352 1.00000
  O22 O 0.82378 0.47536 0.75342 1.00000
  O23 O 0.43367 0.27979 0.64038 1.00000
  O24 O 0.15648 0.42803 0.50830 1.00000
  O25 O 0.94601 0.32293 0.18970 1.00000
  O26 O 0.95024 0.82704 0.60982 1.00000
  O27 O 0.72021 0.35962 0.56633 1.00000
  O28 O 0.56942 0.68376 0.95888 1.00000
  O29 O 0.93849 0.07337 0.69901 1.00000
  O30 O 0.04112 0.43058 0.31624 1.00000
  O31 O 0.50000 0.50000 0.50000 1.00000
  O32 O 0.77452 0.15232 0.93255 1.00000
  O33 O 0.30099 0.06151 0.92663 1.00000
  O34 O 0.50830 0.15648 0.42803 1.00000
  O35 O 0.67707 0.81030 0.05399 1.00000
  O36 O 0.22548 0.84768 0.06745 1.00000
  O37 O 0.06151 0.92663 0.30099 1.00000
  O38 O 0.95888 0.56942 0.68376 1.00000
  O39 O 0.69901 0.93849 0.07337 1.00000
  O40 O 0.93255 0.77452 0.15232 1.00000
  O41 O 0.43058 0.31624 0.04112 1.00000
  O42 O 0.31624 0.04112 0.43058 1.00000
  O43 O 0.17622 0.52464 0.24658 1.00000
  O44 O 0.81030 0.05399 0.67707 1.00000
  O45 O 0.49170 0.84352 0.57197 1.00000
  O46 O 0.15232 0.93255 0.77452 1.00000
  O47 O 0.52464 0.24658 0.17622 1.00000
  O48 O 0.04976 0.17296 0.39018 1.00000
  O49 O 0.68376 0.95888 0.56942 1.00000
Get direct link