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Na2LiLa2

Alexandria ALEX

Alex-ID: agm002928512 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2LiLa2
Alex-ID
agm002928512
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.10
ų
Cell a
4.1671
Å
Cell b
4.1671
Å
Cell c
10.1741
Å
α angle
78.18
°
β angle
78.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiLa2
Na
2.00 · 40.0%
Li
1.00 · 20.0%
La
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3121
eV/atom
Formation energy
0.3121
eV/atom
Corrected total energy
-12.8464
eV
Raw total energy
-12.8464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2634
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Na Li La

Computed at

2017-06-21 13:16:04

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: agm002928512).

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 agm002928512
data_agm002928512
_cell_length_a     4.16714
_cell_length_b     4.16714
_cell_length_c     10.17411
_cell_angle_alpha  78.18272
_cell_angle_beta   78.18272
_cell_angle_gamma  90.00000
_cell_volume       169.10183
_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
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  La1 La 0.41895 0.41895 0.16211 1.00000
  La2 La 0.58105 0.58105 0.83789 1.00000
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