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LaNb2V

Alexandria ALEX

Alex-ID: agm002901751 · Space group: I4_1/amd (#141)

Basic Information

Formula
LaNb2V
Alex-ID
agm002901751
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
217.92
ų
Cell a
4.9581
Å
Cell b
4.9581
Å
Cell c
9.5327
Å
α angle
74.93
°
β angle
74.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNb2V
Nb
4.00 · 50.0%
La
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1202
eV/atom
Formation energy
1.0956
eV/atom
Corrected total energy
-59.6059
eV
Raw total energy
-59.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.8768
Total magnetisation
0.0089
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Nb17V NbV2 La

Computed at

2020-06-29 15:36:06

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: agm002901751).

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 agm002901751
data_agm002901751
_cell_length_a     4.95813
_cell_length_b     4.95813
_cell_length_c     9.53272
_cell_angle_alpha  74.92646
_cell_angle_beta   74.92646
_cell_angle_gamma  90.00000
_cell_volume       217.91934
_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
  Nb1 Nb 0.37528 0.12500 0.25000 1.00000
  Nb2 Nb 0.37472 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.62472 0.75000 1.00000
  Nb4 Nb 0.87500 0.62528 0.75000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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