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Sr4Li3Au

Alexandria ALEX

Alex-ID: agm005992297 · Space group: Pmm2 (#25)

Basic Information

Formula
Sr4Li3Au
Alex-ID
agm005992297
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
282.71
ų
Cell a
4.6704
Å
Cell b
4.7782
Å
Cell c
12.6685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Li3Au
Sr
4.00 · 50.0%
Au
1.00 · 12.5%
Li
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.1959
eV/atom
Corrected total energy
-17.3440
eV
Raw total energy
-17.3440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
6.0229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1300_spg25

Decomposition

Sr5Au2 Sr Li

Computed at

2023-09-28 19:02:30.071805

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: agm005992297).

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 agm005992297
data_agm005992297
_cell_length_a     4.67041
_cell_length_b     4.77823
_cell_length_c     12.66853
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       282.71475
_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 0.33464 1.00000
  Sr2 Sr 1.00000 0.50000 0.87161 1.00000
  Sr3 Sr 0.00000 0.00000 0.13688 1.00000
  Sr4 Sr 0.50000 0.00000 0.65148 1.00000
  Au1 Au 0.50000 0.50000 0.06177 1.00000
  Li1 Li 0.00000 0.50000 0.56204 1.00000
  Li2 Li 0.00000 0.00000 0.43032 1.00000
  Li3 Li 0.50000 0.00000 0.95125 1.00000
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