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Zr3VP6(PbO12)2

Alexandria ALEX

Alex-ID: agm010944910 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Zr3VP6(PbO12)2
Alex-ID
agm010944910
Elements
5
Sites
36
Space group
R3 (#146)
Crystal system
trigonal
Volume
539.98
ų
Cell a
9.4329
Å
Cell b
9.4329
Å
Cell c
9.4329
Å
α angle
56.11
°
β angle
56.11
°
γ angle
56.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3VP6(PbO12)2
Zr
3.00 · 8.3%
V
1.00 · 2.8%
P
6.00 · 16.7%
Pb
2.00 · 5.6%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.9385
eV/atom
Corrected total energy
-299.4204
eV
Raw total energy
-280.8835
eV

Electronic Structure

Indirect band gap
1.3351
eV
Direct band gap
1.3603
eV
DOS at Fermi level
-0.0050
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D6E24_0_spg146

Decomposition

V2PO5 V2P4Pb3O16 Zr4P6PbO24 V4P3 Pb

Computed at

2025-04-01 05:24:41

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: agm010944910).

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 agm010944910
data_agm010944910
_cell_length_a     9.43288
_cell_length_b     9.43288
_cell_length_c     9.43288
_cell_angle_alpha  56.10614
_cell_angle_beta   56.10614
_cell_angle_gamma  56.10614
_cell_volume       539.98323
_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
  Zr1 Zr 0.85329 0.85329 0.85329 1.00000
  Zr2 Zr 0.64908 0.64908 0.64908 1.00000
  Zr3 Zr 0.34854 0.34854 0.34854 1.00000
  V1 V 0.15051 0.15051 0.15051 1.00000
  P1 P 0.53521 0.25185 0.95521 1.00000
  P2 P 0.25185 0.95521 0.53521 1.00000
  P3 P 0.04339 0.45907 0.74900 1.00000
  P4 P 0.74900 0.04339 0.45907 1.00000
  P5 P 0.45907 0.74900 0.04339 1.00000
  P6 P 0.95521 0.53521 0.25185 1.00000
  Pb1 Pb 0.01385 0.01385 0.01385 1.00000
  Pb2 Pb 0.49899 0.49899 0.49899 1.00000
  O1 O 0.50066 0.70015 0.88937 1.00000
  O2 O 0.88937 0.50066 0.70015 1.00000
  O3 O 0.70363 0.07107 0.94796 1.00000
  O4 O 0.70015 0.88937 0.50066 1.00000
  O5 O 0.36872 0.25034 0.96941 1.00000
  O6 O 0.59378 0.40774 0.77291 1.00000
  O7 O 0.07107 0.94796 0.70363 1.00000
  O8 O 0.40774 0.77291 0.59378 1.00000
  O9 O 0.01251 0.62387 0.77337 1.00000
  O10 O 0.77291 0.59378 0.40774 1.00000
  O11 O 0.05044 0.28715 0.92408 1.00000
  O12 O 0.77337 0.01251 0.62387 1.00000
  O13 O 0.25034 0.96941 0.36872 1.00000
  O14 O 0.94796 0.70363 0.07107 1.00000
  O15 O 0.22755 0.42316 0.58581 1.00000
  O16 O 0.96941 0.36872 0.25034 1.00000
  O17 O 0.58581 0.22755 0.42316 1.00000
  O18 O 0.92408 0.05044 0.28715 1.00000
  O19 O 0.42316 0.58581 0.22755 1.00000
  O20 O 0.62387 0.77337 0.01251 1.00000
  O21 O 0.28690 0.11610 0.50407 1.00000
  O22 O 0.28715 0.92408 0.05044 1.00000
  O23 O 0.11610 0.50407 0.28690 1.00000
  O24 O 0.50407 0.28690 0.11610 1.00000
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