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PrErV2O8

Alexandria ALEX

Alex-ID: agm004889907 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
PrErV2O8
Alex-ID
agm004889907
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
172.35
ų
Cell a
6.0948
Å
Cell b
6.0948
Å
Cell c
6.0948
Å
α angle
106.12
°
β angle
106.12
°
γ angle
116.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErV2O8
Pr
1.00 · 8.3%
Er
1.00 · 8.3%
V
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-3.1794
eV/atom
Corrected total energy
-105.4026
eV
Raw total energy
-96.4203
eV

Electronic Structure

Indirect band gap
3.0180
eV
Direct band gap
3.0180
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_512_spg119

Decomposition

Pr3ErV4O16 ErVO4

Computed at

2023-01-07 04:05:34.687156

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: agm004889907).

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 agm004889907
data_agm004889907
_cell_length_a     6.09485
_cell_length_b     6.09485
_cell_length_c     6.09485
_cell_angle_alpha  106.11772
_cell_angle_beta   106.11772
_cell_angle_gamma  116.40903
_cell_volume       172.34885
_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 0.25000 0.75000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  V1 V 0.75000 0.25000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  O1 O 0.39457 0.08143 0.31313 1.00000
  O2 O 0.32105 0.49895 0.17791 1.00000
  O3 O 0.32105 0.14314 0.82209 1.00000
  O4 O 0.76830 0.08143 0.68687 1.00000
  O5 O 0.85686 0.67895 0.17791 1.00000
  O6 O 0.91857 0.23170 0.31313 1.00000
  O7 O 0.91857 0.60543 0.68687 1.00000
  O8 O 0.50105 0.67895 0.82209 1.00000
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