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Li2Sc3Ni7

Alexandria ALEX

Alex-ID: agm024597061 · Space group: R-3m (#166)

Basic Information

Formula
Li2Sc3Ni7
Alex-ID
agm024597061
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.23
ų
Cell a
8.2769
Å
Cell b
8.2769
Å
Cell c
8.2769
Å
α angle
34.49
°
β angle
34.49
°
γ angle
34.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sc3Ni7
Li
2.00 · 16.7%
Sc
3.00 · 25.0%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.3363
eV/atom
Corrected total energy
-67.3452
eV
Raw total energy
-67.3452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

LiSc3Ni8 ScNi2 Li

Computed at

2025-05-16 20:51:38

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: agm024597061).

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 agm024597061
data_agm024597061
_cell_length_a     8.27691
_cell_length_b     8.27691
_cell_length_c     8.27691
_cell_angle_alpha  34.49360
_cell_angle_beta   34.49360
_cell_angle_gamma  34.49360
_cell_volume       162.23303
_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 0.33510 0.33510 0.33510 1.00000
  Li2 Li 0.66490 0.66490 0.66490 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.13904 0.13904 0.13904 1.00000
  Sc3 Sc 0.86096 0.86096 0.86096 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.07922 0.58724 0.58724 1.00000
  Ni3 Ni 0.58724 0.58724 0.07922 1.00000
  Ni4 Ni 0.58724 0.07922 0.58724 1.00000
  Ni5 Ni 0.92078 0.41276 0.41276 1.00000
  Ni6 Ni 0.41276 0.92078 0.41276 1.00000
  Ni7 Ni 0.41276 0.41276 0.92078 1.00000
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