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La6ZnAu

Alexandria ALEX

Alex-ID: agm003767166 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La6ZnAu
Alex-ID
agm003767166
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
296.27
ų
Cell a
6.8907
Å
Cell b
6.8967
Å
Cell c
8.2317
Å
α angle
65.07
°
β angle
65.22
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6ZnAu
La
6.00 · 75.0%
Zn
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
-0.0495
eV/atom
Corrected total energy
-34.5165
eV
Raw total energy
-34.5165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7023
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

La4Zn La7Au3 La4Zn3

Computed at

2022-04-20 08:23:25.976985

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: agm003767166).

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 agm003767166
data_agm003767166
_cell_length_a     6.89070
_cell_length_b     6.89670
_cell_length_c     8.23167
_cell_angle_alpha  65.07210
_cell_angle_beta   65.22229
_cell_angle_gamma  60.02060
_cell_volume       296.26505
_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
  La1 La 0.05364 0.43796 0.72304 1.00000
  La2 La 0.78398 0.05265 0.72424 1.00000
  La3 La 0.56318 0.21586 0.27615 1.00000
  La4 La 0.21602 0.94735 0.27576 1.00000
  La5 La 0.94636 0.56204 0.27696 1.00000
  La6 La 0.43682 0.78414 0.72385 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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