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Sr5Li5Au2

Alexandria ALEX

Alex-ID: agm005652249 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Li5Au2
Alex-ID
agm005652249
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.97
ų
Cell a
4.6089
Å
Cell b
8.9853
Å
Cell c
9.9871
Å
α angle
86.70
°
β angle
76.66
°
γ angle
75.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Li5Au2
Sr
5.00 · 41.7%
Li
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.2607
eV/atom
Corrected total energy
-27.6997
eV
Raw total energy
-27.6997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Sr5Au2 Li

Computed at

2023-06-19 02:50:16.053625

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: agm005652249).

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 agm005652249
data_agm005652249
_cell_length_a     4.60894
_cell_length_b     8.98533
_cell_length_c     9.98706
_cell_angle_alpha  86.69693
_cell_angle_beta   76.65902
_cell_angle_gamma  75.13929
_cell_volume       388.97067
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.37743 0.32280 0.92234 1.00000
  Sr3 Sr 0.29339 0.08495 0.32826 1.00000
  Sr4 Sr 0.70661 0.91505 0.67174 1.00000
  Sr5 Sr 0.62257 0.67720 0.07766 1.00000
  Li1 Li 0.95635 0.75827 0.32902 1.00000
  Li2 Li 0.24876 0.68785 0.81463 1.00000
  Li3 Li 0.75124 0.31215 0.18537 1.00000
  Li4 Li 0.04365 0.24173 0.67098 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.84907 0.54164 0.76022 1.00000
  Au2 Au 0.15093 0.45836 0.23978 1.00000
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