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Sr3(CuAu)2

Alexandria ALEX

Alex-ID: agm011362391 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(CuAu)2
Alex-ID
agm011362391
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.75
ų
Cell a
6.1495
Å
Cell b
6.1495
Å
Cell c
8.3556
Å
α angle
68.07
°
β angle
111.93
°
γ angle
139.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(CuAu)2
Sr
3.00 · 42.9%
Cu
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.4544
eV/atom
Corrected total energy
-23.1240
eV
Raw total energy
-23.1240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1067
eV
DOS at Fermi level
4.1210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Sr3Au2 Cu

Computed at

2025-04-18 00:43:52

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: agm011362391).

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 agm011362391
data_agm011362391
_cell_length_a     6.14946
_cell_length_b     6.14946
_cell_length_c     8.35556
_cell_angle_alpha  68.06910
_cell_angle_beta   111.93090
_cell_angle_gamma  139.09677
_cell_volume       189.74621
_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 0.32156 0.67844 0.35395 1.00000
  Sr2 Sr 0.67844 0.32156 0.64605 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.80214 0.19786 0.05826 1.00000
  Cu2 Cu 0.19786 0.80214 0.94174 1.00000
  Au1 Au 0.97226 0.02774 0.67489 1.00000
  Au2 Au 0.02774 0.97226 0.32511 1.00000
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