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Sr5Zn2Au5

Alexandria ALEX

Alex-ID: agm005666733 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Zn2Au5
Alex-ID
agm005666733
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.45
ų
Cell a
4.3479
Å
Cell b
8.4874
Å
Cell c
9.7067
Å
α angle
87.04
°
β angle
77.06
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Zn2Au5
Sr
5.00 · 41.7%
Zn
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.6326
eV/atom
Corrected total energy
-34.9816
eV
Raw total energy
-34.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

SrZnAu SrAu

Computed at

2023-06-19 14:11:23.005932

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: agm005666733).

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 agm005666733
data_agm005666733
_cell_length_a     4.34789
_cell_length_b     8.48741
_cell_length_c     9.70665
_cell_angle_alpha  87.03791
_cell_angle_beta   77.05803
_cell_angle_gamma  75.15900
_cell_volume       337.44660
_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 0.50000 0.50000 1.00000
  Sr2 Sr 0.68516 0.71236 0.91733 1.00000
  Sr3 Sr 0.37351 0.92706 0.32593 1.00000
  Sr4 Sr 0.62649 0.07294 0.67407 1.00000
  Sr5 Sr 0.31484 0.28764 0.08267 1.00000
  Zn1 Zn 0.38579 0.46866 0.75976 1.00000
  Zn2 Zn 0.61421 0.53134 0.24024 1.00000
  Au1 Au 0.70546 0.23526 0.35382 1.00000
  Au2 Au 0.93161 0.30654 0.83023 1.00000
  Au3 Au 0.06839 0.69346 0.16977 1.00000
  Au4 Au 0.29454 0.76474 0.64618 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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