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LiScAlZn6

Alexandria ALEX

Alex-ID: agm005073770 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiScAlZn6
Alex-ID
agm005073770
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
324.59
ų
Cell a
6.7979
Å
Cell b
8.9005
Å
Cell c
7.7548
Å
α angle
125.02
°
β angle
116.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiScAlZn6
Li
2.00 · 11.1%
Sc
2.00 · 11.1%
Al
2.00 · 11.1%
Zn
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2604
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-39.0557
eV
Raw total energy
-39.0557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0754
eV
DOS at Fermi level
6.9255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_133_spg74

Decomposition

ScAl2Zn ScZn6 LiZn2 LiZn3

Computed at

2022-08-07 20:39:10.553735

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: agm005073770).

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 agm005073770
data_agm005073770
_cell_length_a     6.79787
_cell_length_b     8.90052
_cell_length_c     7.75483
_cell_angle_alpha  125.02051
_cell_angle_beta   115.99539
_cell_angle_gamma  90.00000
_cell_volume       324.58790
_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 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.69898 0.44898 0.39795 1.00000
  Sc2 Sc 0.30102 0.55102 0.60205 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.57767 0.82767 0.15534 1.00000
  Zn2 Zn 0.97912 0.22912 0.95825 1.00000
  Zn3 Zn 0.94615 0.16447 0.26265 1.00000
  Zn4 Zn 0.31649 0.59818 0.26265 1.00000
  Zn5 Zn 0.31649 0.16447 0.26265 1.00000
  Zn6 Zn 0.94615 0.59818 0.26265 1.00000
  Zn7 Zn 0.42233 0.17233 0.84466 1.00000
  Zn8 Zn 0.02088 0.77088 0.04175 1.00000
  Zn9 Zn 0.05385 0.83553 0.73735 1.00000
  Zn10 Zn 0.68351 0.40182 0.73735 1.00000
  Zn11 Zn 0.68351 0.83553 0.73735 1.00000
  Zn12 Zn 0.05385 0.40182 0.73735 1.00000
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