Navigation

HEAS Data Platform · Materials Science Database

Sr8ZnAu2

Alexandria ALEX

Alex-ID: agm005999727 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr8ZnAu2
Alex-ID
agm005999727
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
539.86
ų
Cell a
6.5234
Å
Cell b
9.7762
Å
Cell c
9.7756
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8ZnAu2
Sr
8.00 · 72.7%
Zn
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-23.2488
eV
Raw total energy
-23.2488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0934
eV
DOS at Fermi level
7.6007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Sr5Au2 Sr2Zn Sr

Computed at

2023-10-02 01:40:09

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: agm005999727).

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 agm005999727
data_agm005999727
_cell_length_a     6.52338
_cell_length_b     9.77617
_cell_length_c     9.77562
_cell_angle_alpha  120.00869
_cell_angle_beta   89.99957
_cell_angle_gamma  90.00096
_cell_volume       539.85683
_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 0.24916 0.66666 0.33328 1.00000
  Sr2 Sr 0.75084 0.33334 0.66669 1.00000
  Sr3 Sr 0.74631 0.84312 0.15503 1.00000
  Sr4 Sr 0.25367 0.15507 0.31196 1.00000
  Sr5 Sr 0.25371 0.68807 0.84307 1.00000
  Sr6 Sr 0.25369 0.15690 0.84496 1.00000
  Sr7 Sr 0.74633 0.84492 0.68801 1.00000
  Sr8 Sr 0.74629 0.31193 0.15692 1.00000
  Zn1 Zn 0.00000 0.00000 1.00000 1.00000
  Au1 Au 0.25065 0.33335 0.66672 1.00000
  Au2 Au 0.74935 0.66665 0.33327 1.00000
Get direct link