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Sr2ZnAu3

Alexandria ALEX

Alex-ID: agm017477888 · Space group: Cm (#8)

Basic Information

Formula
Sr2ZnAu3
Alex-ID
agm017477888
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.29
ų
Cell a
6.1144
Å
Cell b
6.1144
Å
Cell c
7.6435
Å
α angle
50.84
°
β angle
50.84
°
γ angle
45.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnAu3
Sr
2.00 · 33.3%
Zn
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.6694
eV/atom
Corrected total energy
-18.5058
eV
Raw total energy
-18.5058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5333_spg2

Decomposition

Sr2ZnAu3

Computed at

2024-11-14 00:26:18.643638

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: agm017477888).

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 agm017477888
data_agm017477888
_cell_length_a     6.11435
_cell_length_b     6.11435
_cell_length_c     7.64349
_cell_angle_alpha  50.83763
_cell_angle_beta   50.83763
_cell_angle_gamma  45.87001
_cell_volume       149.28593
_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 0.53925 0.53925 0.71861 1.00000
  Sr2 Sr 0.45522 0.45522 0.29616 1.00000
  Zn1 Zn 0.16956 0.16956 0.26559 1.00000
  Au1 Au 0.85790 0.85790 0.67902 1.00000
  Au2 Au 0.81802 0.81802 0.14181 1.00000
  Au3 Au 0.16005 0.16005 0.89882 1.00000
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