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Sr3Cd2Au3

Alexandria ALEX

Alex-ID: agm005576751 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sr3Cd2Au3
Alex-ID
agm005576751
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
460.04
ų
Cell a
6.2384
Å
Cell b
9.2278
Å
Cell c
9.2278
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd2Au3
Sr
6.00 · 37.5%
Cd
4.00 · 25.0%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.5671
eV/atom
Corrected total energy
-42.5687
eV
Raw total energy
-42.5687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6721
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

SrCdAu SrAu

Computed at

2023-06-06 07:51:21.235352

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: agm005576751).

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 agm005576751
data_agm005576751
_cell_length_a     6.23837
_cell_length_b     9.22778
_cell_length_c     9.22778
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.04099
_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 0.75000 0.28766 0.00000 1.00000
  Sr2 Sr 0.75000 0.71234 0.71234 1.00000
  Sr3 Sr 0.75000 0.00000 0.28766 1.00000
  Sr4 Sr 0.25000 0.71234 1.00000 1.00000
  Sr5 Sr 0.25000 0.28766 0.28766 1.00000
  Sr6 Sr 0.25000 0.00000 0.71234 1.00000
  Cd1 Cd 0.00000 0.33333 0.66667 1.00000
  Cd2 Cd 0.50000 0.66667 0.33333 1.00000
  Cd3 Cd 0.00000 0.66667 0.33333 1.00000
  Cd4 Cd 0.50000 0.33333 0.66667 1.00000
  Au1 Au 0.75000 0.62178 0.00000 1.00000
  Au2 Au 0.75000 0.37822 0.37822 1.00000
  Au3 Au 0.75000 0.00000 0.62178 1.00000
  Au4 Au 0.25000 0.37822 1.00000 1.00000
  Au5 Au 0.25000 0.62178 0.62178 1.00000
  Au6 Au 0.25000 0.00000 0.37822 1.00000
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