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HEAS Data Platform · Materials Science Database

Al2V6Ge2P12O49

Alexandria ALEX

Alex-ID: agm010147349 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Al2V6Ge2P12O49
Alex-ID
agm010147349
Elements
5
Sites
71
Space group
R-3 (#148)
Crystal system
trigonal
Volume
908.56
ų
Cell a
15.6829
Å
Cell b
15.6829
Å
Cell c
15.6829
Å
α angle
31.02
°
β angle
31.02
°
γ angle
31.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V6Ge2P12O49
Al
2.00 · 2.8%
V
6.00 · 8.5%
Ge
2.00 · 2.8%
P
12.00 · 16.9%
O
49.00 · 69.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-2.6357
eV/atom
Corrected total energy
-566.4442
eV
Raw total energy
-521.9400
eV

Electronic Structure

Indirect band gap
0.7729
eV
Direct band gap
0.7729
eV
DOS at Fermi level
-0.5828
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B2C6D12E49_0_spg148

Decomposition

VGeO4 VP2O7 AlPO4 GeO2

Computed at

2025-02-15 12:29:21.681463

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: agm010147349).

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 agm010147349
data_agm010147349
_cell_length_a     15.68292
_cell_length_b     15.68292
_cell_length_c     15.68292
_cell_angle_alpha  31.01589
_cell_angle_beta   31.01589
_cell_angle_gamma  31.01589
_cell_volume       908.55543
_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 0.17378 0.17378 0.17378 1.00000
  Al2 Al 0.82622 0.82622 0.82622 1.00000
  V1 V 0.34074 0.34074 0.34074 1.00000
  V2 V 0.92886 0.92886 0.92886 1.00000
  V3 V 0.75976 0.75976 0.75976 1.00000
  V4 V 0.24024 0.24024 0.24024 1.00000
  V5 V 0.07114 0.07114 0.07114 1.00000
  V6 V 0.65926 0.65926 0.65926 1.00000
  Ge1 Ge 0.46178 0.46178 0.46178 1.00000
  Ge2 Ge 0.53822 0.53822 0.53822 1.00000
  P1 P 0.88820 0.14805 0.59101 1.00000
  P2 P 0.14805 0.59101 0.88820 1.00000
  P3 P 0.85195 0.40899 0.11180 1.00000
  P4 P 0.29849 0.99971 0.57529 1.00000
  P5 P 0.57529 0.29849 0.99971 1.00000
  P6 P 0.11180 0.85195 0.40899 1.00000
  P7 P 0.42471 0.70151 0.00029 1.00000
  P8 P 0.00029 0.42471 0.70151 1.00000
  P9 P 0.40899 0.11180 0.85195 1.00000
  P10 P 0.70151 0.00029 0.42471 1.00000
  P11 P 0.99971 0.57529 0.29849 1.00000
  P12 P 0.59101 0.88820 0.14805 1.00000
  O1 O 0.71966 0.34139 0.59771 1.00000
  O2 O 0.94887 0.32678 0.18311 1.00000
  O3 O 0.07194 0.22417 0.84483 1.00000
  O4 O 0.59771 0.71966 0.34139 1.00000
  O5 O 0.38502 0.04181 0.18632 1.00000
  O6 O 0.18311 0.94887 0.32678 1.00000
  O7 O 0.69328 0.96451 0.05099 1.00000
  O8 O 0.95819 0.81368 0.61498 1.00000
  O9 O 0.82414 0.47426 0.75446 1.00000
  O10 O 0.40229 0.28034 0.65861 1.00000
  O11 O 0.57172 0.49261 0.84370 1.00000
  O12 O 0.61498 0.95819 0.81368 1.00000
  O13 O 0.75446 0.82414 0.47426 1.00000
  O14 O 0.22417 0.84483 0.07194 1.00000
  O15 O 0.30672 0.03549 0.94901 1.00000
  O16 O 0.04181 0.18632 0.38502 1.00000
  O17 O 0.50739 0.15630 0.42828 1.00000
  O18 O 0.17586 0.52574 0.24554 1.00000
  O19 O 0.67322 0.81689 0.05113 1.00000
  O20 O 0.65861 0.40229 0.28034 1.00000
  O21 O 0.49261 0.84370 0.57172 1.00000
  O22 O 0.47426 0.75446 0.82414 1.00000
  O23 O 0.28034 0.65861 0.40229 1.00000
  O24 O 0.42828 0.50739 0.15630 1.00000
  O25 O 0.32678 0.18311 0.94887 1.00000
  O26 O 0.81368 0.61498 0.95819 1.00000
  O27 O 0.34139 0.59771 0.71966 1.00000
  O28 O 0.68190 0.95888 0.57032 1.00000
  O29 O 0.05099 0.69328 0.96451 1.00000
  O30 O 0.42968 0.31810 0.04112 1.00000
  O31 O 0.50000 0.50000 0.50000 1.00000
  O32 O 0.15517 0.92806 0.77583 1.00000
  O33 O 0.03549 0.94901 0.30672 1.00000
  O34 O 0.15630 0.42828 0.50739 1.00000
  O35 O 0.81689 0.05113 0.67322 1.00000
  O36 O 0.84483 0.07194 0.22417 1.00000
  O37 O 0.94901 0.30672 0.03549 1.00000
  O38 O 0.57032 0.68190 0.95888 1.00000
  O39 O 0.96451 0.05099 0.69328 1.00000
  O40 O 0.77583 0.15517 0.92806 1.00000
  O41 O 0.31810 0.04112 0.42968 1.00000
  O42 O 0.04112 0.42968 0.31810 1.00000
  O43 O 0.52574 0.24554 0.17586 1.00000
  O44 O 0.05113 0.67322 0.81689 1.00000
  O45 O 0.84370 0.57172 0.49261 1.00000
  O46 O 0.92806 0.77583 0.15517 1.00000
  O47 O 0.24554 0.17586 0.52574 1.00000
  O48 O 0.18632 0.38502 0.04181 1.00000
  O49 O 0.95888 0.57032 0.68190 1.00000
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