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LiZn7Au3

Alexandria ALEX

Alex-ID: agm005999853 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiZn7Au3
Alex-ID
agm005999853
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
413.37
ų
Cell a
2.8249
Å
Cell b
17.9772
Å
Cell c
8.1650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn7Au3
Li
2.00 · 9.1%
Zn
14.00 · 63.6%
Au
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
-0.0677
eV/atom
Corrected total energy
-42.8760
eV
Raw total energy
-42.8760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
5.9405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_165_spg63

Decomposition

LiZn3Au2 Zn3Au LiZn2Au

Computed at

2023-08-12 03:04:55.198162

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: agm005999853).

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 agm005999853
data_agm005999853
_cell_length_a     2.82490
_cell_length_b     17.97716
_cell_length_c     8.16503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.50632
_cell_volume       413.36779
_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 0.90324 0.80648 0.25000 1.00000
  Li2 Li 0.09676 0.19352 0.75000 1.00000
  Zn1 Zn 0.46827 0.93654 0.75000 1.00000
  Zn2 Zn 0.53173 0.06346 0.25000 1.00000
  Zn3 Zn 0.46906 0.93812 0.41005 1.00000
  Zn4 Zn 0.53094 0.06188 0.58995 1.00000
  Zn5 Zn 0.53094 0.06188 0.91005 1.00000
  Zn6 Zn 0.46906 0.93812 0.08995 1.00000
  Zn7 Zn 0.35394 0.70789 0.50191 1.00000
  Zn8 Zn 0.64606 0.29211 0.49809 1.00000
  Zn9 Zn 0.27639 0.55278 0.44494 1.00000
  Zn10 Zn 0.72361 0.44722 0.55506 1.00000
  Zn11 Zn 0.72361 0.44722 0.94494 1.00000
  Zn12 Zn 0.27639 0.55278 0.05506 1.00000
  Zn13 Zn 0.35394 0.70789 0.99809 1.00000
  Zn14 Zn 0.64606 0.29211 0.00191 1.00000
  Au1 Au 0.08536 0.17071 0.42993 1.00000
  Au2 Au 0.91464 0.82929 0.57007 1.00000
  Au3 Au 0.17688 0.35377 0.75000 1.00000
  Au4 Au 0.82312 0.64623 0.25000 1.00000
  Au5 Au 0.08536 0.17071 0.07007 1.00000
  Au6 Au 0.91464 0.82929 0.92993 1.00000
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