Navigation

HEAS Data Platform · Materials Science Database

Sr2Ag2Au

Alexandria ALEX

Alex-ID: agm003403237 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ag2Au
Alex-ID
agm003403237
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.40
ų
Cell a
4.6440
Å
Cell b
6.2047
Å
Cell c
10.9411
Å
α angle
87.80
°
β angle
77.75
°
γ angle
68.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ag2Au
Sr
4.00 · 40.0%
Ag
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.4497
eV/atom
Corrected total energy
-29.2148
eV
Raw total energy
-29.2148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
4.4581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_497_spg12

Decomposition

SrAg2 SrAu

Computed at

2022-02-12 00:36:58.606594

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: agm003403237).

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 agm003403237
data_agm003403237
_cell_length_a     4.64397
_cell_length_b     6.20475
_cell_length_c     10.94105
_cell_angle_alpha  87.80052
_cell_angle_beta   77.74711
_cell_angle_gamma  68.02342
_cell_volume       285.40207
_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 0.67987 0.29527 0.34499 1.00000
  Sr2 Sr 0.92491 0.26933 0.88084 1.00000
  Sr3 Sr 0.32013 0.70473 0.65501 1.00000
  Sr4 Sr 0.07509 0.73067 0.11916 1.00000
  Ag1 Ag 0.07866 0.28379 0.55889 1.00000
  Ag2 Ag 0.63182 0.84585 0.89051 1.00000
  Ag3 Ag 0.92134 0.71621 0.44111 1.00000
  Ag4 Ag 0.36818 0.15415 0.10949 1.00000
  Au1 Au 0.60874 0.11200 0.67052 1.00000
  Au2 Au 0.39126 0.88800 0.32948 1.00000
Get direct link