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Sr2Zn3Cu12Pt

Alexandria ALEX

Alex-ID: agm004495239 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Zn3Cu12Pt
Alex-ID
agm004495239
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
309.91
ų
Cell a
9.9064
Å
Cell b
9.9064
Å
Cell c
9.9064
Å
α angle
36.63
°
β angle
36.63
°
γ angle
36.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn3Cu12Pt
Sr
2.00 · 11.1%
Zn
3.00 · 16.7%
Cu
12.00 · 66.7%
Pt
1.00 · 5.6%

Energy & Stability

Energy above hull
0.2835
eV/atom
Formation energy
0.1218
eV/atom
Corrected total energy
-61.0289
eV
Raw total energy
-61.0289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

Sr3(ZnPt)2 SrZn3Cu2 SrZnPt Cu

Computed at

2022-06-19 07:15:11.794718

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: agm004495239).

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 agm004495239
data_agm004495239
_cell_length_a     9.90640
_cell_length_b     9.90640
_cell_length_c     9.90640
_cell_angle_alpha  36.63155
_cell_angle_beta   36.63155
_cell_angle_gamma  36.63155
_cell_volume       309.91387
_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 0.65136 0.65136 0.65136 1.00000
  Sr2 Sr 0.34864 0.34864 0.34864 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.41813 0.41813 0.80807 1.00000
  Cu2 Cu 0.94103 0.94103 0.34625 1.00000
  Cu3 Cu 0.34625 0.94103 0.94103 1.00000
  Cu4 Cu 0.80807 0.41813 0.41813 1.00000
  Cu5 Cu 0.94103 0.34625 0.94103 1.00000
  Cu6 Cu 0.41813 0.80807 0.41813 1.00000
  Cu7 Cu 0.58187 0.58187 0.19193 1.00000
  Cu8 Cu 0.05897 0.05897 0.65375 1.00000
  Cu9 Cu 0.65375 0.05897 0.05897 1.00000
  Cu10 Cu 0.19193 0.58187 0.58187 1.00000
  Cu11 Cu 0.05897 0.65375 0.05897 1.00000
  Cu12 Cu 0.58187 0.19193 0.58187 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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