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LaNbAl4

Alexandria ALEX

Alex-ID: agm001189802 · Space group: F-43m (#216)

Basic Information

Formula
LaNbAl4
Alex-ID
agm001189802
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
115.78
ų
Cell a
5.4708
Å
Cell b
5.4708
Å
Cell c
5.4708
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNbAl4
Nb
1.00 · 16.7%
Al
4.00 · 66.7%
La
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
-0.2582
eV/atom
Corrected total energy
-31.5284
eV
Raw total energy
-31.5284
eV

Electronic Structure

Indirect band gap
0.1960
eV
Direct band gap
0.1960
eV
DOS at Fermi level
2.8092
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

LaAl2 Nb2Al NbAl3

Computed at

2021-05-10 17:59:30

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: agm001189802).

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 agm001189802
data_agm001189802
_cell_length_a     5.47075
_cell_length_b     5.47075
_cell_length_c     5.47075
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       115.77813
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.62576 0.62576 0.12273 1.00000
  Al2 Al 0.62576 0.12273 0.62576 1.00000
  Al3 Al 0.62576 0.62576 0.62576 1.00000
  Al4 Al 0.12273 0.62576 0.62576 1.00000
  La1 La 0.25000 0.25000 0.25000 1.00000
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