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Lu4V4O13

Alexandria ALEX

Alex-ID: agm005284916 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Lu4V4O13
Alex-ID
agm005284916
Elements
3
Sites
21
Space group
F-43m (#216)
Crystal system
cubic
Volume
247.52
ų
Cell a
7.0476
Å
Cell b
7.0476
Å
Cell c
7.0476
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu4V4O13
Lu
4.00 · 19.0%
V
4.00 · 19.0%
O
13.00 · 61.9%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
-3.0663
eV/atom
Corrected total energy
-183.4076
eV
Raw total energy
-167.5498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5407
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A4B4C13_1_spg216

Decomposition

Lu3VO6 LuVO4 V2O3

Computed at

2023-05-08 20:24:28.616300

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: agm005284916).

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 agm005284916
data_agm005284916
_cell_length_a     7.04758
_cell_length_b     7.04758
_cell_length_c     7.04758
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       247.51749
_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
  Lu1 Lu 0.12333 0.63002 0.12333 1.00000
  Lu2 Lu 0.63002 0.12333 0.12333 1.00000
  Lu3 Lu 0.12333 0.12333 0.12333 1.00000
  Lu4 Lu 0.12333 0.12333 0.63002 1.00000
  V1 V 0.62395 0.62395 0.12815 1.00000
  V2 V 0.62395 0.62395 0.62395 1.00000
  V3 V 0.62395 0.12815 0.62395 1.00000
  V4 V 0.12815 0.62395 0.62395 1.00000
  O1 O 0.28827 0.71173 0.71173 1.00000
  O2 O 0.28827 0.71173 0.28827 1.00000
  O3 O 0.71173 0.71173 0.28827 1.00000
  O4 O 0.28827 0.28827 0.71173 1.00000
  O5 O 0.71173 0.28827 0.71173 1.00000
  O6 O 0.71173 0.28827 0.28827 1.00000
  O7 O 0.53167 0.96833 0.96833 1.00000
  O8 O 0.53167 0.96833 0.53167 1.00000
  O9 O 0.96833 0.96833 0.53167 1.00000
  O10 O 0.53167 0.53167 0.96833 1.00000
  O11 O 0.96833 0.53167 0.96833 1.00000
  O12 O 0.96833 0.53167 0.53167 1.00000
  O13 O 0.00000 0.00000 0.00000 1.00000
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