Navigation

HEAS Data Platform · Materials Science Database

LaNi2

Alexandria ALEX

Alex-ID: agm005476030 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LaNi2
Alex-ID
agm005476030
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
110.14
ų
Cell a
6.2629
Å
Cell b
6.2629
Å
Cell c
6.2629
Å
α angle
145.16
°
β angle
127.40
°
γ angle
64.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi2
La
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
-0.2243
eV/atom
Corrected total energy
-34.3365
eV
Raw total energy
-34.3365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
6.2746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

LaNi5 La3Ni4

Computed at

2023-03-21 15:46:03.226266

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: agm005476030).

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 agm005476030
data_agm005476030
_cell_length_a     6.26288
_cell_length_b     6.26288
_cell_length_c     6.26288
_cell_angle_alpha  145.16036
_cell_angle_beta   127.39969
_cell_angle_gamma  64.65133
_cell_volume       110.13745
_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 0.82638 0.32638 0.50000 1.00000
  La2 La 0.17362 0.67362 0.50000 1.00000
  Ni1 Ni 0.61024 0.61024 0.00000 1.00000
  Ni2 Ni 0.28189 0.00000 0.28189 1.00000
  Ni3 Ni 0.71811 0.00000 0.71811 1.00000
  Ni4 Ni 0.38976 0.38976 0.00000 1.00000
Get direct link