Navigation

HEAS Data Platform · Materials Science Database

Li7Y3Au4

Alexandria ALEX

Alex-ID: agm005697357 · Space group: C2/m (#12)

Basic Information

Formula
Li7Y3Au4
Alex-ID
agm005697357
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.98
ų
Cell a
4.1766
Å
Cell b
8.1304
Å
Cell c
8.9956
Å
α angle
74.43
°
β angle
76.58
°
γ angle
75.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Y3Au4
Li
7.00 · 50.0%
Y
3.00 · 21.4%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.4752
eV/atom
Corrected total energy
-52.5487
eV
Raw total energy
-52.5487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
6.9751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Li15Au4 LiYAu Li

Computed at

2023-06-29 16:38:00.548691

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: agm005697357).

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 agm005697357
data_agm005697357
_cell_length_a     4.17661
_cell_length_b     8.13042
_cell_length_c     8.99556
_cell_angle_alpha  74.42634
_cell_angle_beta   76.57642
_cell_angle_gamma  75.11673
_cell_volume       279.97797
_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 0.32645 0.84297 0.50412 1.00000
  Li2 Li 0.48024 0.22289 0.81663 1.00000
  Li3 Li 0.83264 0.40065 0.93407 1.00000
  Li4 Li 0.67355 0.15703 0.49588 1.00000
  Li5 Li 0.16736 0.59935 0.06593 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.51976 0.77711 0.18337 1.00000
  Y1 Y 0.29685 0.17969 0.22661 1.00000
  Y2 Y 0.70315 0.82031 0.77339 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.65393 0.43968 0.25246 1.00000
  Au2 Au 0.34607 0.56032 0.74754 1.00000
  Au3 Au 0.89448 0.89474 0.31629 1.00000
  Au4 Au 0.10552 0.10526 0.68371 1.00000
Get direct link