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Sr3Au

Alexandria ALEX

Alex-ID: agm005490819 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3Au
Alex-ID
agm005490819
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
356.92
ų
Cell a
8.9781
Å
Cell b
8.9781
Å
Cell c
4.5134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Au
Sr
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-19.0973
eV
Raw total energy
-19.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_147_spg63

Decomposition

Sr5Au2 Sr

Computed at

2023-03-19 04:26:06.258091

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: agm005490819).

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 agm005490819
data_agm005490819
_cell_length_a     8.97813
_cell_length_b     8.97813
_cell_length_c     4.51345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.16824
_cell_volume       356.92485
_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 0.87647 0.12353 0.75000 1.00000
  Sr2 Sr 0.12353 0.87647 0.25000 1.00000
  Sr3 Sr 0.80589 0.56082 0.75000 1.00000
  Sr4 Sr 0.19411 0.43918 0.25000 1.00000
  Sr5 Sr 0.43918 0.19411 0.75000 1.00000
  Sr6 Sr 0.56082 0.80589 0.25000 1.00000
  Au1 Au 0.56832 0.43168 0.25000 1.00000
  Au2 Au 0.43168 0.56832 0.75000 1.00000
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