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Sr(CdAu3)2

Alexandria ALEX

Alex-ID: agm005603548 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr(CdAu3)2
Alex-ID
agm005603548
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
191.40
ų
Cell a
3.1853
Å
Cell b
8.3297
Å
Cell c
8.3298
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(CdAu3)2
Sr
1.00 · 11.1%
Cd
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-24.9771
eV
Raw total energy
-24.9771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

CdAu3 SrAu5 Sr(CdAu2)2

Computed at

2023-07-09 15:14:16.123728

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: agm005603548).

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 agm005603548
data_agm005603548
_cell_length_a     3.18527
_cell_length_b     8.32973
_cell_length_c     8.32975
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99991
_cell_angle_gamma  90.00004
_cell_volume       191.39890
_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 0.00000 0.00000 1.00000 1.00000
  Cd1 Cd 0.00000 0.33333 0.66667 1.00000
  Cd2 Cd 1.00000 0.66667 0.33333 1.00000
  Au1 Au 0.50000 0.33538 0.33538 1.00000
  Au2 Au 0.50000 0.66462 0.66462 1.00000
  Au3 Au 0.50000 0.00000 0.66462 1.00000
  Au4 Au 0.50000 0.66462 1.00000 1.00000
  Au5 Au 0.50000 0.33538 0.00000 1.00000
  Au6 Au 0.50000 1.00000 0.33538 1.00000
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