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Na(LaNi)2

Alexandria ALEX

Alex-ID: agm002934962 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Na(LaNi)2
Alex-ID
agm002934962
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.71
ų
Cell a
3.6451
Å
Cell b
3.6451
Å
Cell c
10.6799
Å
α angle
80.17
°
β angle
80.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(LaNi)2
Ni
2.00 · 40.0%
Na
1.00 · 20.0%
La
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3508
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-22.7273
eV
Raw total energy
-22.7273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.8515
Total magnetisation
0.0356
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

La3Ni4 Na La

Computed at

2023-03-26 08:14:33.868015

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: agm002934962).

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 agm002934962
data_agm002934962
_cell_length_a     3.64513
_cell_length_b     3.64513
_cell_length_c     10.67987
_cell_angle_alpha  80.17415
_cell_angle_beta   80.17415
_cell_angle_gamma  90.00000
_cell_volume       137.70836
_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
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  La1 La 0.35098 0.35098 0.29805 1.00000
  La2 La 0.64902 0.64902 0.70195 1.00000
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