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LiSc3Zn8

Alexandria ALEX

Alex-ID: agm005986355 · Space group: R3m (#160)

Basic Information

Formula
LiSc3Zn8
Alex-ID
agm005986355
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
200.91
ų
Cell a
5.2211
Å
Cell b
5.2211
Å
Cell c
9.0284
Å
α angle
73.19
°
β angle
73.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc3Zn8
Li
1.00 · 8.3%
Sc
3.00 · 25.0%
Zn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.2909
eV/atom
Corrected total energy
-34.6247
eV
Raw total energy
-34.6247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4034
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Li3Zn4 ScZn2 ScZn3

Computed at

2023-09-08 09:15:43.549000

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: agm005986355).

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 agm005986355
data_agm005986355
_cell_length_a     5.22106
_cell_length_b     5.22106
_cell_length_c     9.02839
_cell_angle_alpha  73.19310
_cell_angle_beta   73.19310
_cell_angle_gamma  60.00000
_cell_volume       200.90639
_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 0.87374 0.87374 0.37879 1.00000
  Sc1 Sc 0.37665 0.37665 0.87005 1.00000
  Sc2 Sc 0.99768 0.99768 0.00696 1.00000
  Sc3 Sc 0.50110 0.50110 0.49671 1.00000
  Zn1 Zn 0.93637 0.43791 0.18782 1.00000
  Zn2 Zn 0.43776 0.93781 0.68661 1.00000
  Zn3 Zn 0.43791 0.43791 0.18782 1.00000
  Zn4 Zn 0.93781 0.93781 0.68661 1.00000
  Zn5 Zn 0.18792 0.18792 0.43624 1.00000
  Zn6 Zn 0.68734 0.68734 0.93797 1.00000
  Zn7 Zn 0.43791 0.93637 0.18782 1.00000
  Zn8 Zn 0.93781 0.43776 0.68661 1.00000
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