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ZnCu2Pt3

Alexandria ALEX

Alex-ID: agm034009891 · Space group: P2/m (#10)

Basic Information

Formula
ZnCu2Pt3
Alex-ID
agm034009891
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
169.64
ų
Cell a
4.5175
Å
Cell b
5.6707
Å
Cell c
6.6709
Å
α angle
90.00
°
β angle
96.93
°
γ angle
90.00
°

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
0.0200
eV/atom
Formation energy
-0.2578
eV/atom
Corrected total energy
-58.8176
eV
Raw total energy
-58.8176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
4.8179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_153_spg164

Decomposition

Zn3CuPt4 CuPt

Computed at

2025-04-15 05:00:18

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: agm034009891).

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 agm034009891
data_agm034009891
_cell_length_a     4.51752
_cell_length_b     5.67067
_cell_length_c     6.67086
_cell_angle_alpha  90.00000
_cell_angle_beta   96.93233
_cell_angle_gamma  90.00000
_cell_volume       169.64082
_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 0.67176 0.00000 0.33019 1.00000
  Zn2 Zn 0.32824 0.00000 0.66981 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.66911 0.50000 0.33350 1.00000
  Cu4 Cu 0.33089 0.50000 0.66650 1.00000
  Pt1 Pt 0.16993 0.25161 0.33360 1.00000
  Pt2 Pt 0.50000 0.74864 0.00000 1.00000
  Pt3 Pt 0.83007 0.74839 0.66640 1.00000
  Pt4 Pt 0.16993 0.74839 0.33360 1.00000
  Pt5 Pt 0.83007 0.25161 0.66640 1.00000
  Pt6 Pt 0.50000 0.25136 0.00000 1.00000
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