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LaNi3

Alexandria ALEX

Alex-ID: agm005494088 · Space group: I4/mmm (#139)

Basic Information

Formula
LaNi3
Alex-ID
agm005494088
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.84
ų
Cell a
8.3068
Å
Cell b
8.3068
Å
Cell c
8.3068
Å
α angle
152.27
°
β angle
152.27
°
γ angle
39.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi3
La
2.00 · 25.0%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2899
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-45.0293
eV
Raw total energy
-45.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1425
eV
DOS at Fermi level
4.9429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

LaNi5 La3Ni4

Computed at

2023-03-19 03:27:14.226132

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: agm005494088).

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 agm005494088
data_agm005494088
_cell_length_a     8.30677
_cell_length_b     8.30677
_cell_length_c     8.30677
_cell_angle_alpha  152.27374
_cell_angle_beta   152.27374
_cell_angle_gamma  39.61368
_cell_volume       123.83925
_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 0.37456 0.37456 0.00000 1.00000
  La2 La 0.62544 0.62544 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.75000 0.25000 0.50000 1.00000
  Ni4 Ni 0.25000 0.75000 0.50000 1.00000
  Ni5 Ni 0.12613 0.12613 0.00000 1.00000
  Ni6 Ni 0.87387 0.87387 0.00000 1.00000
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