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Sr5Au2

Alexandria ALEX

Alex-ID: agm003288486 · Space group: C2/c (#15)

Basic Information

Formula
Sr5Au2
Alex-ID
agm003288486
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
551.26
ų
Cell a
7.3848
Å
Cell b
8.2384
Å
Cell c
9.8617
Å
α angle
97.18
°
β angle
111.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Au2
Sr
10.00 · 71.4%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5035
eV/atom
Corrected total energy
-37.0538
eV
Raw total energy
-37.0538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.8114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_167_spg15

Decomposition

Sr5Au2

Computed at

2022-01-15 21:42:30.386785

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: agm003288486).

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 agm003288486
data_agm003288486
_cell_length_a     7.38482
_cell_length_b     8.23837
_cell_length_c     9.86171
_cell_angle_alpha  97.17814
_cell_angle_beta   111.98838
_cell_angle_gamma  90.00000
_cell_volume       551.25795
_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 0.18939 0.41667 0.18703 1.00000
  Sr2 Sr 0.00236 0.08333 0.81297 1.00000
  Sr3 Sr 0.20109 0.68670 0.56919 1.00000
  Sr4 Sr 0.63191 0.81330 0.43081 1.00000
  Sr5 Sr 0.79891 0.31330 0.43081 1.00000
  Sr6 Sr 0.36809 0.18670 0.56919 1.00000
  Sr7 Sr 0.99764 0.91667 0.18703 1.00000
  Sr8 Sr 0.81061 0.58333 0.81297 1.00000
  Sr9 Sr 0.57416 0.25000 1.00000 1.00000
  Sr10 Sr 0.42584 0.75000 0.00000 1.00000
  Au1 Au 0.18479 0.41659 0.77610 1.00000
  Au2 Au 0.40869 0.08341 0.22390 1.00000
  Au3 Au 0.81521 0.58341 0.22390 1.00000
  Au4 Au 0.59131 0.91659 0.77610 1.00000
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