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K3PrV4O12

Alexandria ALEX

Alex-ID: agm010746052 · Space group: C2 (#5)

Basic Information

Formula
K3PrV4O12
Alex-ID
agm010746052
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
305.80
ų
Cell a
6.6044
Å
Cell b
6.6044
Å
Cell c
7.0501
Å
α angle
89.59
°
β angle
89.59
°
γ angle
96.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PrV4O12
K
3.00 · 15.0%
Pr
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-2.5753
eV/atom
Corrected total energy
-155.5690
eV
Raw total energy
-140.4135
eV

Electronic Structure

Indirect band gap
1.4199
eV
Direct band gap
1.4270
eV
DOS at Fermi level
-0.0002
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C4D12_359_spg38

Decomposition

K3V3O8 PrVO4

Computed at

2024-05-04 17:14:42.277653

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: agm010746052).

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 agm010746052
data_agm010746052
_cell_length_a     6.60443
_cell_length_b     6.60443
_cell_length_c     7.05009
_cell_angle_alpha  89.59199
_cell_angle_beta   89.59199
_cell_angle_gamma  96.01972
_cell_volume       305.80099
_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
  K1 K 0.91828 0.08172 0.50000 1.00000
  K2 K 0.53376 0.46624 0.50000 1.00000
  K3 K 0.50562 0.49438 0.00000 1.00000
  Pr1 Pr 0.89911 0.10089 0.00000 1.00000
  V1 V 0.44014 0.02180 0.23953 1.00000
  V2 V 0.97820 0.55986 0.76047 1.00000
  V3 V 0.06016 0.62230 0.25053 1.00000
  V4 V 0.37770 0.93984 0.74947 1.00000
  O1 O 0.89712 0.80343 0.22219 1.00000
  O2 O 0.85091 0.76956 0.78344 1.00000
  O3 O 0.23044 0.14909 0.21656 1.00000
  O4 O 0.19657 0.10288 0.77781 1.00000
  O5 O 0.49150 0.99719 0.52751 1.00000
  O6 O 0.03313 0.47272 0.03938 1.00000
  O7 O 0.52728 0.96687 0.96062 1.00000
  O8 O 0.00281 0.50850 0.47249 1.00000
  O9 O 0.67308 0.19906 0.23195 1.00000
  O10 O 0.31583 0.72915 0.25409 1.00000
  O11 O 0.80094 0.32692 0.76805 1.00000
  O12 O 0.27085 0.68417 0.74591 1.00000
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