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LaNb4V3

Alexandria ALEX

Alex-ID: agm047014445 · Space group: Pmmn (#59)

Basic Information

Formula
LaNb4V3
Alex-ID
agm047014445
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
283.52
ų
Cell a
4.6706
Å
Cell b
6.6079
Å
Cell c
9.1865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNb4V3
La
2.00 · 12.5%
Nb
8.00 · 50.0%
V
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3380
eV/atom
Formation energy
0.3027
eV/atom
Corrected total energy
-140.2816
eV
Raw total energy
-140.2816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
24.1144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_371_spg31

Decomposition

Nb17V NbV2 La

Computed at

2024-10-15 15:49:05.544279

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: agm047014445).

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 agm047014445
data_agm047014445
_cell_length_a     4.67063
_cell_length_b     6.60792
_cell_length_c     9.18651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.52485
_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 0.31430 0.61976 0.50000 1.00000
  La2 La 0.81430 0.38024 0.00000 1.00000
  Nb1 Nb 0.31446 0.12346 0.50000 1.00000
  Nb2 Nb 0.81445 0.37094 0.50000 1.00000
  Nb3 Nb 0.81445 0.12090 0.74145 1.00000
  Nb4 Nb 0.31445 0.87910 0.75855 1.00000
  Nb5 Nb 0.31445 0.62906 0.00000 1.00000
  Nb6 Nb 0.81446 0.87654 0.00000 1.00000
  Nb7 Nb 0.31445 0.87910 0.24145 1.00000
  Nb8 Nb 0.81445 0.12090 0.25855 1.00000
  V1 V 0.81431 0.88385 0.50000 1.00000
  V2 V 0.81443 0.63498 0.74554 1.00000
  V3 V 0.31443 0.36502 0.75446 1.00000
  V4 V 0.31431 0.11615 0.00000 1.00000
  V5 V 0.31443 0.36502 0.24554 1.00000
  V6 V 0.81443 0.63498 0.25446 1.00000
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