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Sr3Zn3Au

Alexandria ALEX

Alex-ID: agm048937814 · Space group: Imm2 (#44)

Basic Information

Formula
Sr3Zn3Au
Alex-ID
agm048937814
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
204.78
ų
Cell a
10.5740
Å
Cell b
10.5740
Å
Cell c
10.5740
Å
α angle
155.56
°
β angle
155.22
°
γ angle
35.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Zn3Au
Sr
3.00 · 42.9%
Zn
3.00 · 42.9%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.3700
eV/atom
Corrected total energy
-14.7707
eV
Raw total energy
-14.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8543
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

Sr3Au2 SrZn2

Computed at

2025-04-19 23:16:36

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: agm048937814).

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 agm048937814
data_agm048937814
_cell_length_a     10.57404
_cell_length_b     10.57404
_cell_length_c     10.57404
_cell_angle_alpha  155.56124
_cell_angle_beta   155.21985
_cell_angle_gamma  35.08236
_cell_volume       204.78324
_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 0.18198 0.18198 0.00000 1.00000
  Sr2 Sr 0.81446 0.81446 0.00000 1.00000
  Sr3 Sr 0.50207 0.00207 0.50000 1.00000
  Zn1 Zn 0.36531 0.36531 0.00000 1.00000
  Zn2 Zn 0.63610 0.63610 0.00000 1.00000
  Zn3 Zn 0.93262 0.43262 0.50000 1.00000
  Au1 Au 0.06475 0.56475 0.50000 1.00000
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