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Li2Be2AgAu5

Alexandria ALEX

Alex-ID: agm005139637 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2Be2AgAu5
Alex-ID
agm005139637
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
327.20
ų
Cell a
3.2747
Å
Cell b
9.9958
Å
Cell c
9.9958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Be2AgAu5
Li
4.00 · 20.0%
Be
4.00 · 20.0%
Ag
2.00 · 10.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.2662
eV/atom
Corrected total energy
-66.3595
eV
Raw total energy
-66.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Li(BeAu)6 Li3BeAu5 Li2BeAu5 Ag

Computed at

2022-07-14 20:53:22.829297

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: agm005139637).

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 agm005139637
data_agm005139637
_cell_length_a     3.27473
_cell_length_b     9.99585
_cell_length_c     9.99585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.20111
_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 0.00000 0.67439 0.17439 1.00000
  Li2 Li 0.00000 0.32561 0.82561 1.00000
  Li3 Li 0.00000 0.17439 0.32561 1.00000
  Li4 Li 0.00000 0.82561 0.67439 1.00000
  Be1 Be 0.00000 0.12392 0.62392 1.00000
  Be2 Be 0.00000 0.87608 0.37608 1.00000
  Be3 Be 0.00000 0.62392 0.87608 1.00000
  Be4 Be 0.00000 0.37608 0.12392 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.21315 0.07617 1.00000
  Au2 Au 0.50000 0.78685 0.92383 1.00000
  Au3 Au 0.50000 0.07617 0.78685 1.00000
  Au4 Au 0.50000 0.71315 0.42383 1.00000
  Au5 Au 0.50000 0.92383 0.21315 1.00000
  Au6 Au 0.50000 0.28685 0.57617 1.00000
  Au7 Au 0.50000 0.57617 0.71315 1.00000
  Au8 Au 0.50000 0.42383 0.28685 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
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