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Sr2Au

Alexandria ALEX

Alex-ID: agm005469876 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sr2Au
Alex-ID
agm005469876
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
224.38
ų
Cell a
15.1437
Å
Cell b
15.1437
Å
Cell c
15.1437
Å
α angle
165.27
°
β angle
165.27
°
γ angle
20.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Au
Sr
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.4692
eV/atom
Corrected total energy
-16.1280
eV
Raw total energy
-16.1280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.1235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Sr3Au2 Sr7Au3

Computed at

2023-03-21 23:43:12.361893

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: agm005469876).

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 agm005469876
data_agm005469876
_cell_length_a     15.14370
_cell_length_b     15.14370
_cell_length_c     15.14370
_cell_angle_alpha  165.27369
_cell_angle_beta   165.27369
_cell_angle_gamma  20.88429
_cell_volume       224.38479
_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 0.56167 0.56167 0.00000 1.00000
  Sr2 Sr 0.18833 0.68833 0.50000 1.00000
  Sr3 Sr 0.43833 0.43833 0.00000 1.00000
  Sr4 Sr 0.31167 0.81167 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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