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LiSc3Ni2

Alexandria ALEX

Alex-ID: agm017222052 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LiSc3Ni2
Alex-ID
agm017222052
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
211.02
ų
Cell a
4.5732
Å
Cell b
5.7236
Å
Cell c
8.0621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc3Ni2
Li
2.00 · 16.7%
Sc
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.2493
eV/atom
Corrected total energy
-67.9444
eV
Raw total energy
-67.9444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.8159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5246_spg26

Decomposition

Sc2Ni ScNi Li

Computed at

2025-04-14 02:55:51

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: agm017222052).

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 agm017222052
data_agm017222052
_cell_length_a     4.57316
_cell_length_b     5.72356
_cell_length_c     8.06214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.02432
_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
  Li1 Li 0.00000 0.52251 0.44506 1.00000
  Li2 Li 0.00000 0.02251 0.55494 1.00000
  Sc1 Sc 0.50000 0.47871 0.04319 1.00000
  Sc2 Sc 0.50000 0.97871 0.95681 1.00000
  Sc3 Sc 0.00000 0.66944 0.81142 1.00000
  Sc4 Sc 0.00000 0.16944 0.18858 1.00000
  Sc5 Sc 0.50000 0.31527 0.65591 1.00000
  Sc6 Sc 0.50000 0.81527 0.34409 1.00000
  Ni1 Ni 0.00000 0.72338 0.13711 1.00000
  Ni2 Ni 0.00000 0.22338 0.86289 1.00000
  Ni3 Ni 0.50000 0.29081 0.32696 1.00000
  Ni4 Ni 0.50000 0.79081 0.67304 1.00000
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