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ZnCu2Pt3

Alexandria ALEX

Alex-ID: agm005706649 · Space group: Cmmm (#65)

Basic Information

Formula
ZnCu2Pt3
Alex-ID
agm005706649
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.74
ų
Cell a
3.9860
Å
Cell b
6.2959
Å
Cell c
7.1304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2Pt3
Zn
2.00 · 16.7%
Cu
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.2538
eV/atom
Corrected total energy
-58.7705
eV
Raw total energy
-58.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
5.7785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Zn3CuPt4 CuPt

Computed at

2023-08-17 13:56:57.697091

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: agm005706649).

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 agm005706649
data_agm005706649
_cell_length_a     3.98600
_cell_length_b     6.29587
_cell_length_c     7.13037
_cell_angle_alpha  89.99982
_cell_angle_beta   89.99942
_cell_angle_gamma  71.54520
_cell_volume       169.73677
_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 0.33771 0.32459 1.00000 1.00000
  Zn2 Zn 0.66229 0.67541 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.33208 0.33584 0.50000 1.00000
  Cu4 Cu 0.66792 0.66416 0.50000 1.00000
  Pt1 Pt 0.83327 0.33343 0.74988 1.00000
  Pt2 Pt 0.50001 1.00000 0.25473 1.00000
  Pt3 Pt 0.16673 0.66657 0.25012 1.00000
  Pt4 Pt 0.83330 0.33343 0.25012 1.00000
  Pt5 Pt 0.16670 0.66657 0.74988 1.00000
  Pt6 Pt 0.49999 0.00000 0.74527 1.00000
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