Navigation

HEAS Data Platform · Materials Science Database

Sr2Zn4Au5

Alexandria ALEX

Alex-ID: agm003364883 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Zn4Au5
Alex-ID
agm003364883
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.19
ų
Cell a
5.8881
Å
Cell b
7.2707
Å
Cell c
6.8545
Å
α angle
78.52
°
β angle
64.56
°
γ angle
66.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn4Au5
Sr
2.00 · 18.2%
Zn
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-28.9245
eV
Raw total energy
-28.9245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_22_spg12

Decomposition

SrZn9Au4 Sr(ZnAu)2 Sr2(ZnAu2)3

Computed at

2022-02-05 20:22:30.443456

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: agm003364883).

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 agm003364883
data_agm003364883
_cell_length_a     5.88808
_cell_length_b     7.27066
_cell_length_c     6.85449
_cell_angle_alpha  78.51890
_cell_angle_beta   64.56380
_cell_angle_gamma  66.11383
_cell_volume       242.18818
_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 0.28276 0.77736 0.65711 1.00000
  Sr2 Sr 0.71724 0.22264 0.34289 1.00000
  Zn1 Zn 0.35724 0.08957 0.19595 1.00000
  Zn2 Zn 0.64276 0.91043 0.80405 1.00000
  Zn3 Zn 0.76737 0.54687 0.91840 1.00000
  Zn4 Zn 0.23263 0.45313 0.08160 1.00000
  Au1 Au 0.21883 0.22924 0.81939 1.00000
  Au2 Au 0.78117 0.77076 0.18061 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.73254 0.22924 0.81939 1.00000
  Au5 Au 0.26746 0.77076 0.18061 1.00000
Get direct link