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SrLiBeAu6

Alexandria ALEX

Alex-ID: agm005073794 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SrLiBeAu6
Alex-ID
agm005073794
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
350.73
ų
Cell a
6.9985
Å
Cell b
9.0094
Å
Cell c
7.9674
Å
α angle
124.43
°
β angle
116.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiBeAu6
Sr
2.00 · 11.1%
Li
2.00 · 11.1%
Be
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-0.2976
eV/atom
Corrected total energy
-59.3434
eV
Raw total energy
-59.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.3091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

Li2BeAu5 Li(BeAu)6 SrAu5 SrAu2

Computed at

2022-08-07 20:48:02.357624

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: agm005073794).

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 agm005073794
data_agm005073794
_cell_length_a     6.99853
_cell_length_b     9.00935
_cell_length_c     7.96738
_cell_angle_alpha  124.42939
_cell_angle_beta   116.05279
_cell_angle_gamma  90.00000
_cell_volume       350.73216
_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
  Sr1 Sr 0.71286 0.46286 0.42573 1.00000
  Sr2 Sr 0.28714 0.53714 0.57427 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.56909 0.81909 0.13819 1.00000
  Au2 Au 0.99846 0.24846 0.99692 1.00000
  Au3 Au 0.91034 0.11868 0.24956 1.00000
  Au4 Au 0.33922 0.63088 0.24956 1.00000
  Au5 Au 0.33922 0.11868 0.24956 1.00000
  Au6 Au 0.91034 0.63088 0.24956 1.00000
  Au7 Au 0.43091 0.18091 0.86181 1.00000
  Au8 Au 0.00154 0.75154 0.00308 1.00000
  Au9 Au 0.08966 0.88132 0.75044 1.00000
  Au10 Au 0.66078 0.36912 0.75044 1.00000
  Au11 Au 0.66078 0.88132 0.75044 1.00000
  Au12 Au 0.08966 0.36912 0.75044 1.00000
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