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LiScNbNi2

Alexandria ALEX

Alex-ID: agm001479904 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiScNbNi2
Alex-ID
agm001479904
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
81.63
ų
Cell a
4.3581
Å
Cell b
4.2976
Å
Cell c
4.3581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScNbNi2
Sc
1.00 · 20.0%
Ni
2.00 · 40.0%
Nb
1.00 · 20.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
1.2379
eV/atom
Formation energy
0.9244
eV/atom
Corrected total energy
-25.2607
eV
Raw total energy
-25.2607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4399
Total magnetisation
1.0158
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

ScNi2 Nb15Ni ScNi Li

Computed at

2016-10-18 12:03:21

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: agm001479904).

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 agm001479904
data_agm001479904
_cell_length_a     4.35814
_cell_length_b     4.29764
_cell_length_c     4.35814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.62671
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
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