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LiThZn

Alexandria ALEX

Alex-ID: agm005695328 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LiThZn
Alex-ID
agm005695328
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
130.48
ų
Cell a
3.3572
Å
Cell b
3.3572
Å
Cell c
11.5768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThZn
Li
2.00 · 33.3%
Th
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.0742
eV/atom
Corrected total energy
-21.6743
eV
Raw total energy
-21.6743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6481
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC_2336_spg129

Decomposition

Th2Zn Li2Zn

Computed at

2023-06-17 19:13:53.799427

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: agm005695328).

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 agm005695328
data_agm005695328
_cell_length_a     3.35717
_cell_length_b     3.35720
_cell_length_c     11.57680
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00399
_cell_angle_gamma  90.00020
_cell_volume       130.47868
_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 0.87240 0.29113 0.82788 1.00000
  Li2 Li 0.37246 0.79110 0.68442 1.00000
  Th1 Th 0.87250 0.29114 0.13443 1.00000
  Th2 Th 0.37236 0.79109 0.37787 1.00000
  Zn1 Zn 0.87239 0.29108 0.56507 1.00000
  Zn2 Zn 0.37246 0.79116 0.94723 1.00000
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