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SrLiAu10

Alexandria ALEX

Alex-ID: agm005594934 · Space group: Pmmm (#47)

Basic Information

Formula
SrLiAu10
Alex-ID
agm005594934
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
255.95
ų
Cell a
4.6888
Å
Cell b
5.5820
Å
Cell c
9.7790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiAu10
Sr
1.00 · 8.3%
Li
1.00 · 8.3%
Au
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.3084
eV/atom
Corrected total energy
-40.0778
eV
Raw total energy
-40.0778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

LiAu5 SrAu5

Computed at

2023-06-09 06:03:21.009439

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: agm005594934).

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 agm005594934
data_agm005594934
_cell_length_a     4.68884
_cell_length_b     5.58205
_cell_length_c     9.77896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.94784
_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 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.31625 1.00000
  Au2 Au 0.00000 0.50000 0.84271 1.00000
  Au3 Au 0.00000 0.50000 0.15729 1.00000
  Au4 Au 0.00000 0.00000 0.68375 1.00000
  Au5 Au 0.50000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
  Au7 Au 0.50000 0.25237 0.25092 1.00000
  Au8 Au 0.50000 0.74763 0.74908 1.00000
  Au9 Au 0.50000 0.74763 0.25092 1.00000
  Au10 Au 0.50000 0.25237 0.74908 1.00000
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