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LiZr4Sc

Alexandria ALEX

Alex-ID: agm005458904 · Space group: F-43m (#216)

Basic Information

Formula
LiZr4Sc
Alex-ID
agm005458904
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
145.50
ų
Cell a
5.9038
Å
Cell b
5.9038
Å
Cell c
5.9038
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr4Sc
Li
1.00 · 16.7%
Zr
4.00 · 66.7%
Sc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3981
eV/atom
Formation energy
0.3754
eV/atom
Corrected total energy
-40.1853
eV
Raw total energy
-40.1853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.1461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zr5Sc Zr3Sc Li

Computed at

2023-03-21 10:38:05.768969

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: agm005458904).

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 agm005458904
data_agm005458904
_cell_length_a     5.90379
_cell_length_b     5.90379
_cell_length_c     5.90379
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       145.50460
_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 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.88178 0.37274 0.37274 1.00000
  Zr2 Zr 0.37274 0.37274 0.88178 1.00000
  Zr3 Zr 0.37274 0.88178 0.37274 1.00000
  Zr4 Zr 0.37274 0.37274 0.37274 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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