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LiLa2Zn5

Alexandria ALEX

Alex-ID: agm005993289 · Space group: Cmcm (#63)

Basic Information

Formula
LiLa2Zn5
Alex-ID
agm005993289
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
343.79
ų
Cell a
4.4892
Å
Cell b
8.5972
Å
Cell c
9.2278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa2Zn5
Li
2.00 · 12.5%
La
4.00 · 25.0%
Zn
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.2384
eV/atom
Corrected total energy
-40.1342
eV
Raw total energy
-40.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
14.6305
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Li2LaZn4 LaZn2

Computed at

2023-08-28 11:15:04

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: agm005993289).

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 agm005993289
data_agm005993289
_cell_length_a     4.48917
_cell_length_b     8.59719
_cell_length_c     9.22782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.13437
_cell_volume       343.78846
_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 0.44227 0.88454 0.75000 1.00000
  Li2 Li 0.55773 0.11546 0.25000 1.00000
  La1 La 0.79611 0.59223 0.75000 1.00000
  La2 La 0.20389 0.40777 0.25000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18501 0.37003 0.89182 1.00000
  Zn2 Zn 0.81499 0.62997 0.10818 1.00000
  Zn3 Zn 0.18501 0.37003 0.60818 1.00000
  Zn4 Zn 0.81499 0.62997 0.39182 1.00000
  Zn5 Zn 0.34888 0.69776 0.98166 1.00000
  Zn6 Zn 0.65112 0.30224 0.01834 1.00000
  Zn7 Zn 0.34888 0.69776 0.51834 1.00000
  Zn8 Zn 0.65112 0.30224 0.48166 1.00000
  Zn9 Zn 0.59773 0.19546 0.75000 1.00000
  Zn10 Zn 0.40227 0.80454 0.25000 1.00000
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