Navigation

HEAS Data Platform · Materials Science Database

Li(BeAu3)2

Alexandria ALEX

Alex-ID: agm005645079 · Space group: Amm2 (#38)

Basic Information

Formula
Li(BeAu3)2
Alex-ID
agm005645079
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
141.22
ų
Cell a
4.2597
Å
Cell b
5.8559
Å
Cell c
5.8559
Å
α angle
104.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BeAu3)2
Li
1.00 · 11.1%
Be
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.1595
eV/atom
Corrected total energy
-30.4657
eV
Raw total energy
-30.4657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2758_spg12

Decomposition

Be3Au5 Li(BeAu)6 LiAu3

Computed at

2023-07-08 13:17:08.866968

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: agm005645079).

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 agm005645079
data_agm005645079
_cell_length_a     4.25974
_cell_length_b     5.85591
_cell_length_c     5.85591
_cell_angle_alpha  104.81740
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.21612
_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 0.50000 0.09568 0.09568 1.00000
  Be1 Be 0.00000 0.54750 0.29768 1.00000
  Be2 Be 0.00000 0.29768 0.54750 1.00000
  Au1 Au 0.50000 0.48615 0.48615 1.00000
  Au2 Au 0.50000 0.60027 0.04079 1.00000
  Au3 Au 0.50000 0.04079 0.60027 1.00000
  Au4 Au 0.00000 0.74532 0.74532 1.00000
  Au5 Au 0.00000 0.25456 0.93202 1.00000
  Au6 Au 0.00000 0.93202 0.25456 1.00000
Get direct link