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PrZrVBi2O9

Alexandria ALEX

Alex-ID: agm010918976 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
PrZrVBi2O9
Alex-ID
agm010918976
Elements
5
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
395.35
ų
Cell a
5.5425
Å
Cell b
5.5124
Å
Cell c
13.2370
Å
α angle
77.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZrVBi2O9
Pr
2.00 · 7.1%
Zr
2.00 · 7.1%
V
2.00 · 7.1%
Bi
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-2.7069
eV/atom
Corrected total energy
-225.4663
eV
Raw total energy
-209.4611
eV

Electronic Structure

Indirect band gap
2.0801
eV
Direct band gap
2.0801
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E9_11_spg4

Decomposition

PrVO4 Bi2O3 ZrO2

Computed at

2024-07-13 00:20:32.429848

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: agm010918976).

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 agm010918976
data_agm010918976
_cell_length_a     5.54248
_cell_length_b     5.51244
_cell_length_c     13.23696
_cell_angle_alpha  77.83902
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.34808
_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
  Pr1 Pr 0.99126 0.74344 0.50180 1.00000
  Pr2 Pr 0.49126 0.25656 0.49820 1.00000
  Zr1 Zr 0.01754 0.15968 0.66988 1.00000
  Zr2 Zr 0.51754 0.84032 0.33012 1.00000
  V1 V 0.02327 0.33751 0.32868 1.00000
  V2 V 0.52327 0.66249 0.67132 1.00000
  Bi1 Bi 0.91976 0.92678 0.09982 1.00000
  Bi2 Bi 0.94900 0.51579 0.90020 1.00000
  Bi3 Bi 0.41976 0.07322 0.90018 1.00000
  Bi4 Bi 0.44900 0.48421 0.09980 1.00000
  O1 O 0.21666 0.26865 0.00163 1.00000
  O2 O 0.21211 0.75660 0.99887 1.00000
  O3 O 0.71666 0.73135 0.99837 1.00000
  O4 O 0.71211 0.24340 0.00113 1.00000
  O5 O 0.05369 0.17027 0.50429 1.00000
  O6 O 0.55369 0.82973 0.49571 1.00000
  O7 O 0.31551 0.15585 0.32837 1.00000
  O8 O 0.34156 0.93364 0.67045 1.00000
  O9 O 0.81551 0.84415 0.67163 1.00000
  O10 O 0.84156 0.06636 0.32955 1.00000
  O11 O 0.24668 0.58524 0.37731 1.00000
  O12 O 0.27352 0.47374 0.62345 1.00000
  O13 O 0.74668 0.41476 0.62269 1.00000
  O14 O 0.77352 0.52626 0.37655 1.00000
  O15 O 0.02281 0.48159 0.19982 1.00000
  O16 O 0.04743 0.16810 0.82161 1.00000
  O17 O 0.52281 0.51841 0.80018 1.00000
  O18 O 0.54743 0.83190 0.17839 1.00000
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