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Sr2Zn4Cu5

Alexandria ALEX

Alex-ID: agm005652823 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Zn4Cu5
Alex-ID
agm005652823
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
204.70
ų
Cell a
5.5696
Å
Cell b
5.5171
Å
Cell c
8.2040
Å
α angle
80.13
°
β angle
70.16
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn4Cu5
Sr
2.00 · 18.2%
Zn
4.00 · 36.4%
Cu
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.1027
eV/atom
Corrected total energy
-30.4212
eV
Raw total energy
-30.4212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

SrZn3Cu2 SrZnCu2 Cu

Computed at

2023-06-21 12:32:55.527832

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: agm005652823).

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 agm005652823
data_agm005652823
_cell_length_a     5.56958
_cell_length_b     5.51707
_cell_length_c     8.20401
_cell_angle_alpha  80.13447
_cell_angle_beta   70.15709
_cell_angle_gamma  59.68467
_cell_volume       204.69920
_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 0.86304 1.00000 0.27392 1.00000
  Sr2 Sr 0.13696 0.00000 0.72608 1.00000
  Zn1 Zn 0.78755 0.67935 0.74555 1.00000
  Zn2 Zn 0.21245 0.32065 0.25445 1.00000
  Zn3 Zn 0.53310 0.67935 0.25445 1.00000
  Zn4 Zn 0.46690 0.32065 0.74555 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.25000 0.50000 0.50000 1.00000
  Cu5 Cu 0.75000 0.50000 0.50000 1.00000
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