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Sr4Li2Au5

Alexandria ALEX

Alex-ID: agm005661089 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Sr4Li2Au5
Alex-ID
agm005661089
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
581.87
ų
Cell a
6.1408
Å
Cell b
9.7851
Å
Cell c
11.2755
Å
α angle
115.72
°
β angle
105.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Li2Au5
Sr
8.00 · 36.4%
Li
4.00 · 18.2%
Au
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.6121
eV/atom
Corrected total energy
-67.4115
eV
Raw total energy
-67.4115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.1960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_687_spg12

Decomposition

Sr(LiAu)2 SrAu

Computed at

2023-06-22 00:41:02.911202

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: agm005661089).

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 agm005661089
data_agm005661089
_cell_length_a     6.14077
_cell_length_b     9.78510
_cell_length_c     11.27551
_cell_angle_alpha  115.71590
_cell_angle_beta   105.80149
_cell_angle_gamma  90.00007
_cell_volume       581.87073
_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 0.93903 0.21815 0.87807 1.00000
  Sr2 Sr 0.06097 0.78185 0.12193 1.00000
  Sr3 Sr 0.56097 0.34008 0.12193 1.00000
  Sr4 Sr 0.43903 0.65992 0.87807 1.00000
  Sr5 Sr 0.65214 0.02996 0.30428 1.00000
  Sr6 Sr 0.34786 0.97004 0.69572 1.00000
  Sr7 Sr 0.84786 0.72568 0.69572 1.00000
  Sr8 Sr 0.15214 0.27432 0.30428 1.00000
  Li1 Li 0.94653 0.69653 0.39306 1.00000
  Li2 Li 0.55347 0.30347 0.60694 1.00000
  Li3 Li 0.05347 0.30347 0.60694 1.00000
  Li4 Li 0.44653 0.69653 0.39306 1.00000
  Au1 Au 0.25000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.00000 0.00000 1.00000
  Au3 Au 0.58971 0.68053 0.17943 1.00000
  Au4 Au 0.41029 0.31947 0.82057 1.00000
  Au5 Au 0.91029 0.50110 0.82057 1.00000
  Au6 Au 0.08971 0.49890 0.17943 1.00000
  Au7 Au 0.78157 0.95740 0.56314 1.00000
  Au8 Au 0.21843 0.04260 0.43686 1.00000
  Au9 Au 0.28157 0.60573 0.56314 1.00000
  Au10 Au 0.71843 0.39427 0.43686 1.00000
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