Navigation

HEAS Data Platform · Materials Science Database

La3NdV4O12

Alexandria ALEX

Alex-ID: agm011669737 · Space group: Pm (#6)

Basic Information

Formula
La3NdV4O12
Alex-ID
agm011669737
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
251.83
ų
Cell a
7.9171
Å
Cell b
5.5575
Å
Cell c
5.7249
Å
α angle
88.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdV4O12
La
3.00 · 15.0%
Nd
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-3.2490
eV/atom
Corrected total energy
-180.5072
eV
Raw total energy
-165.3517
eV

Electronic Structure

Indirect band gap
1.3552
eV
Direct band gap
1.4607
eV
DOS at Fermi level
-0.0002
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

LaVO3 NdVO3

Computed at

2024-05-03 04:25:22.295984

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: agm011669737).

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 agm011669737
data_agm011669737
_cell_length_a     7.91705
_cell_length_b     5.55745
_cell_length_c     5.72487
_cell_angle_alpha  88.76485
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.82789
_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
  La1 La 0.00000 0.98306 0.05107 1.00000
  La2 La 0.50000 0.49457 0.45823 1.00000
  La3 La 0.50000 0.01646 0.94931 1.00000
  Nd1 Nd 0.00000 0.50943 0.55049 1.00000
  V1 V 0.24865 0.00077 0.49948 1.00000
  V2 V 0.75089 0.49914 0.00058 1.00000
  V3 V 0.75135 0.00077 0.49948 1.00000
  V4 V 0.24911 0.49914 0.00058 1.00000
  O1 O 0.29454 0.20650 0.20501 1.00000
  O2 O 0.70570 0.29219 0.70494 1.00000
  O3 O 0.79708 0.78918 0.79101 1.00000
  O4 O 0.20110 0.70596 0.29667 1.00000
  O5 O 0.20292 0.78918 0.79101 1.00000
  O6 O 0.79890 0.70596 0.29667 1.00000
  O7 O 0.70546 0.20650 0.20501 1.00000
  O8 O 0.29430 0.29219 0.70494 1.00000
  O9 O 0.00000 0.41085 0.96952 1.00000
  O10 O 0.00000 0.09463 0.47721 1.00000
  O11 O 0.50000 0.58865 0.02630 1.00000
  O12 O 0.50000 0.91487 0.52246 1.00000
Get direct link