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Zn8(CuPt)3

Alexandria ALEX

Alex-ID: agm009616616 · Space group: P-1 (#2)

Basic Information

Formula
Zn8(CuPt)3
Alex-ID
agm009616616
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.06
ų
Cell a
4.6911
Å
Cell b
7.0411
Å
Cell c
7.1487
Å
α angle
113.00
°
β angle
108.73
°
γ angle
97.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn8(CuPt)3
Zn
8.00 · 57.1%
Cu
3.00 · 21.4%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.2808
eV/atom
Corrected total energy
-44.9003
eV
Raw total energy
-44.9003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_38_spg2

Decomposition

Zn2Pt Zn3Pt Cu

Computed at

2024-03-25 05:00:33.131813

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: agm009616616).

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 agm009616616
data_agm009616616
_cell_length_a     4.69110
_cell_length_b     7.04110
_cell_length_c     7.14872
_cell_angle_alpha  113.00041
_cell_angle_beta   108.72771
_cell_angle_gamma  97.26489
_cell_volume       197.06493
_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
  Zn1 Zn 0.33770 0.06482 0.34265 1.00000
  Zn2 Zn 0.66230 0.93518 0.65735 1.00000
  Zn3 Zn 0.37629 0.58497 0.85965 1.00000
  Zn4 Zn 0.62371 0.41503 0.14035 1.00000
  Zn5 Zn 0.07384 0.72493 0.58079 1.00000
  Zn6 Zn 0.92616 0.27507 0.41921 1.00000
  Zn7 Zn 0.19576 0.63811 0.21555 1.00000
  Zn8 Zn 0.80424 0.36189 0.78445 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.94347 0.78944 0.93438 1.00000
  Cu3 Cu 0.05653 0.21056 0.06562 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.24240 0.15623 0.72420 1.00000
  Pt3 Pt 0.75760 0.84377 0.27580 1.00000
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