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Li2ThZnAu4

Alexandria ALEX

Alex-ID: agm004802018 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2ThZnAu4
Alex-ID
agm004802018
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.97
ų
Cell a
4.4867
Å
Cell b
4.4867
Å
Cell c
9.0392
Å
α angle
75.63
°
β angle
75.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ThZnAu4
Li
2.00 · 25.0%
Th
1.00 · 12.5%
Zn
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.5295
eV/atom
Corrected total energy
-29.8736
eV
Raw total energy
-29.8736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiZn2Au Li2ThAu4 ThZn3Au2

Computed at

2022-07-16 21:46:36.728693

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: agm004802018).

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 agm004802018
data_agm004802018
_cell_length_a     4.48666
_cell_length_b     4.48666
_cell_length_c     9.03919
_cell_angle_alpha  75.63027
_cell_angle_beta   75.63027
_cell_angle_gamma  60.00000
_cell_volume       150.97250
_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 0.76660 0.76660 0.70019 1.00000
  Li2 Li 0.23340 0.23340 0.29981 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39724 0.39724 0.80828 1.00000
  Au2 Au 0.87350 0.87350 0.37950 1.00000
  Au3 Au 0.12650 0.12650 0.62050 1.00000
  Au4 Au 0.60276 0.60276 0.19172 1.00000
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