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LiBeAu5

Alexandria ALEX

Alex-ID: agm077715232 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiBeAu5
Alex-ID
agm077715232
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
116.13
ų
Cell a
4.0041
Å
Cell b
4.0041
Å
Cell c
7.2432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBeAu5
Li
1.00 · 14.3%
Be
1.00 · 14.3%
Au
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.2245
eV/atom
Corrected total energy
-23.5985
eV
Raw total energy
-23.5985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Be3Au5 BeAu3 LiAu3

Computed at

2025-04-18 12:20:01

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: agm077715232).

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 agm077715232
data_agm077715232
_cell_length_a     4.00412
_cell_length_b     4.00412
_cell_length_c     7.24323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.13022
_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 0.50000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.29702 1.00000
  Au2 Au 0.50000 0.00000 0.70298 1.00000
  Au3 Au 0.00000 0.50000 0.29702 1.00000
  Au4 Au 0.00000 0.50000 0.70298 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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