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ZnCu2Pt3

Alexandria ALEX

Alex-ID: agm037010972 · Space group: Cmmm (#65)

Basic Information

Formula
ZnCu2Pt3
Alex-ID
agm037010972
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.87
ų
Cell a
6.3127
Å
Cell b
6.3127
Å
Cell c
3.5552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2Pt3
Zn
1.00 · 16.7%
Cu
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.2563
eV/atom
Corrected total energy
-29.3998
eV
Raw total energy
-29.3998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
3.4479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Zn3CuPt4 CuPt

Computed at

2025-04-15 04:57:48

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: agm037010972).

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 agm037010972
data_agm037010972
_cell_length_a     6.31269
_cell_length_b     6.31269
_cell_length_c     3.55518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19583
_cell_volume       84.87460
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.16819 0.83181 0.50000 1.00000
  Cu2 Cu 0.83181 0.16819 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.66750 0.33250 0.00000 1.00000
  Pt3 Pt 0.33250 0.66750 0.00000 1.00000
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