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SrAg2Au

Alexandria ALEX

Alex-ID: agm005679746 · Space group: Cmcm (#63)

Basic Information

Formula
SrAg2Au
Alex-ID
agm005679746
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.59
ų
Cell a
4.6570
Å
Cell b
5.8434
Å
Cell c
7.6361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAg2Au
Sr
2.00 · 25.0%
Ag
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.3765
eV/atom
Corrected total energy
-24.3508
eV
Raw total energy
-24.3507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

SrAg5 Sr2AgAu3

Computed at

2023-07-13 14:04:15.846107

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: agm005679746).

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 agm005679746
data_agm005679746
_cell_length_a     4.65700
_cell_length_b     5.84335
_cell_length_c     7.63613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.48361
_cell_volume       190.58685
_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 0.92109 0.84218 0.25000 1.00000
  Sr2 Sr 0.07891 0.15782 0.75000 1.00000
  Ag1 Ag 0.37227 0.74454 0.94022 1.00000
  Ag2 Ag 0.62773 0.25546 0.05978 1.00000
  Ag3 Ag 0.62773 0.25546 0.44022 1.00000
  Ag4 Ag 0.37227 0.74454 0.55978 1.00000
  Au1 Au 0.21413 0.42826 0.25000 1.00000
  Au2 Au 0.78587 0.57174 0.75000 1.00000
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