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Li(ScZn4)2

Alexandria ALEX

Alex-ID: agm005990726 · Space group: C2/m (#12)

Basic Information

Formula
Li(ScZn4)2
Alex-ID
agm005990726
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.00
ų
Cell a
4.3830
Å
Cell b
6.1554
Å
Cell c
7.2003
Å
α angle
106.12
°
β angle
107.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ScZn4)2
Li
1.00 · 9.1%
Sc
2.00 · 18.2%
Zn
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.2055
eV/atom
Corrected total energy
-27.0631
eV
Raw total energy
-27.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

LiZn2 ScZn3

Computed at

2023-10-20 17:33:33

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: agm005990726).

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 agm005990726
data_agm005990726
_cell_length_a     4.38302
_cell_length_b     6.15539
_cell_length_c     7.20032
_cell_angle_alpha  106.12382
_cell_angle_beta   107.71984
_cell_angle_gamma  90.00000
_cell_volume       177.00347
_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 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.21645 0.65499 0.43290 1.00000
  Sc2 Sc 0.78355 0.34501 0.56710 1.00000
  Zn1 Zn 0.66023 0.88083 0.32046 1.00000
  Zn2 Zn 0.41030 0.56041 0.82060 1.00000
  Zn3 Zn 0.14502 0.13029 0.29004 1.00000
  Zn4 Zn 0.98414 0.27998 0.96827 1.00000
  Zn5 Zn 0.85498 0.86971 0.70996 1.00000
  Zn6 Zn 0.58970 0.43958 0.17940 1.00000
  Zn7 Zn 0.33977 0.11917 0.67954 1.00000
  Zn8 Zn 0.01586 0.72002 0.03173 1.00000
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