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Sr2CuAu3

Alexandria ALEX

Alex-ID: agm017254264 · Space group: Cm (#8)

Basic Information

Formula
Sr2CuAu3
Alex-ID
agm017254264
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.83
ų
Cell a
6.2037
Å
Cell b
6.2037
Å
Cell c
8.0917
Å
α angle
49.36
°
β angle
130.64
°
γ angle
136.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CuAu3
Sr
2.00 · 33.3%
Cu
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.5970
eV/atom
Corrected total energy
-20.9529
eV
Raw total energy
-20.9529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
1.4185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

Sr5Au6 SrAu2 Cu

Computed at

2025-04-13 20:39:14

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: agm017254264).

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 agm017254264
data_agm017254264
_cell_length_a     6.20366
_cell_length_b     6.20366
_cell_length_c     8.09166
_cell_angle_alpha  49.36221
_cell_angle_beta   130.63779
_cell_angle_gamma  136.49995
_cell_volume       152.83322
_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 0.49704 0.50296 0.74870 1.00000
  Sr2 Sr 0.50500 0.49500 0.25347 1.00000
  Cu1 Cu 0.83033 0.16967 0.32579 1.00000
  Au1 Au 0.14361 0.85639 0.64662 1.00000
  Au2 Au 0.18499 0.81501 0.18110 1.00000
  Au3 Au 0.84049 0.15951 0.84432 1.00000
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