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La(NbV)3

Alexandria ALEX

Alex-ID: agm045035003 · Space group: P6_3/m (#176)

Basic Information

Formula
La(NbV)3
Alex-ID
agm045035003
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
254.63
ų
Cell a
7.6219
Å
Cell b
7.6219
Å
Cell c
5.0611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(NbV)3
La
2.00 · 14.3%
Nb
6.00 · 42.9%
V
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4591
eV/atom
Formation energy
0.4197
eV/atom
Corrected total energy
-119.1098
eV
Raw total energy
-119.1098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
19.7266
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_7_spg176

Decomposition

Nb17V NbV2 La

Computed at

2024-10-22 23:49:50.003370

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: agm045035003).

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 agm045035003
data_agm045035003
_cell_length_a     7.62192
_cell_length_b     7.62192
_cell_length_c     5.06108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       254.62619
_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 0.33333 0.66667 0.75000 1.00000
  La2 La 0.66667 0.33333 0.25000 1.00000
  Nb1 Nb 0.22565 0.99441 0.25000 1.00000
  Nb2 Nb 0.00559 0.23124 0.25000 1.00000
  Nb3 Nb 0.23124 0.22565 0.75000 1.00000
  Nb4 Nb 0.76876 0.77435 0.25000 1.00000
  Nb5 Nb 0.99441 0.76876 0.75000 1.00000
  Nb6 Nb 0.77435 0.00559 0.75000 1.00000
  V1 V 0.08418 0.61898 0.25000 1.00000
  V2 V 0.38102 0.46520 0.25000 1.00000
  V3 V 0.46520 0.08418 0.75000 1.00000
  V4 V 0.53480 0.91582 0.25000 1.00000
  V5 V 0.61898 0.53480 0.75000 1.00000
  V6 V 0.91582 0.38102 0.75000 1.00000
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