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LiScNiBi2

Alexandria ALEX

Alex-ID: agm001457516 · Space group: P4/mmm (#123)

Basic Information

Formula
LiScNiBi2
Alex-ID
agm001457516
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
115.13
ų
Cell a
4.9226
Å
Cell b
4.7513
Å
Cell c
4.9226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScNiBi2
Sc
1.00 · 20.0%
Ni
1.00 · 20.0%
Bi
2.00 · 40.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0317
eV/atom
Formation energy
0.5033
eV/atom
Corrected total energy
-19.2747
eV
Raw total energy
-19.2747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6409
Total magnetisation
0.6043
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

LiBi ScNiBi

Computed at

2016-09-19 10:09:28

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: agm001457516).

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 agm001457516
data_agm001457516
_cell_length_a     4.92261
_cell_length_b     4.75134
_cell_length_c     4.92261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       115.13476
_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 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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