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Sr2(LiAu)5

Alexandria ALEX

Alex-ID: agm005658949 · Space group: Pmmm (#47)

Basic Information

Formula
Sr2(LiAu)5
Alex-ID
agm005658949
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
249.99
ų
Cell a
4.4877
Å
Cell b
5.4962
Å
Cell c
10.1353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(LiAu)5
Sr
2.00 · 16.7%
Li
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.5529
eV/atom
Corrected total energy
-35.9703
eV
Raw total energy
-35.9703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
3.5386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

Li5Au3 SrAu

Computed at

2023-06-19 02:36:31.702956

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: agm005658949).

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 agm005658949
data_agm005658949
_cell_length_a     4.48774
_cell_length_b     5.49615
_cell_length_c     10.13534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.99150
_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 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.75451 0.24328 1.00000
  Li3 Li 0.50000 0.24549 0.75672 1.00000
  Li4 Li 0.50000 0.24549 0.24328 1.00000
  Li5 Li 0.50000 0.75451 0.75672 1.00000
  Au1 Au 0.00000 0.50000 0.32873 1.00000
  Au2 Au 0.00000 0.00000 0.81655 1.00000
  Au3 Au 0.00000 0.00000 0.18345 1.00000
  Au4 Au 0.00000 0.50000 0.67127 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
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