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Sr6Zn5Cu

Alexandria ALEX

Alex-ID: agm006136455 · Space group: Cmmm (#65)

Basic Information

Formula
Sr6Zn5Cu
Alex-ID
agm006136455
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
352.76
ų
Cell a
5.5233
Å
Cell b
7.6915
Å
Cell c
8.7519
Å
α angle
90.00
°
β angle
108.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Zn5Cu
Sr
6.00 · 50.0%
Zn
5.00 · 41.7%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.1335
eV/atom
Corrected total energy
-22.2899
eV
Raw total energy
-22.2899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sr2ZnCu SrZn

Computed at

2023-08-26 03:49:30.759830

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: agm006136455).

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 agm006136455
data_agm006136455
_cell_length_a     5.52327
_cell_length_b     7.69147
_cell_length_c     8.75190
_cell_angle_alpha  89.99974
_cell_angle_beta   108.41535
_cell_angle_gamma  90.00000
_cell_volume       352.75906
_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 0.83609 0.75160 0.67118 1.00000
  Sr2 Sr 0.83609 0.24840 0.67119 1.00000
  Sr3 Sr 0.50000 0.24581 1.00000 1.00000
  Sr4 Sr 0.50000 0.75419 0.00000 1.00000
  Sr5 Sr 0.16391 0.75160 0.32881 1.00000
  Sr6 Sr 0.16391 0.24840 0.32882 1.00000
  Zn1 Zn 0.66567 0.50000 0.33305 1.00000
  Zn2 Zn 0.33030 0.99999 0.65886 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66970 0.00001 0.34114 1.00000
  Zn5 Zn 0.33433 0.50000 0.66695 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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