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Zn2Cu4Pt5

Alexandria ALEX

Alex-ID: agm005671216 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Zn2Cu4Pt5
Alex-ID
agm005671216
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
319.61
ų
Cell a
2.7920
Å
Cell b
6.6005
Å
Cell c
17.3429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cu4Pt5
Zn
4.00 · 18.2%
Cu
8.00 · 36.4%
Pt
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-103.6788
eV
Raw total energy
-103.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
10.8242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_2_spg55

Decomposition

Zn3CuPt4 Cu3Pt CuPt

Computed at

2023-06-21 13:44:06.234902

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: agm005671216).

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 agm005671216
data_agm005671216
_cell_length_a     2.79202
_cell_length_b     6.60052
_cell_length_c     17.34289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.60909
_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 0.38664 0.28126 1.00000
  Zn2 Zn 0.50000 0.61336 0.71874 1.00000
  Zn3 Zn 0.50000 0.88664 0.21874 1.00000
  Zn4 Zn 0.50000 0.11336 0.78126 1.00000
  Cu1 Cu 0.50000 0.32491 0.54307 1.00000
  Cu2 Cu 0.50000 0.67509 0.45693 1.00000
  Cu3 Cu 0.50000 0.82491 0.95693 1.00000
  Cu4 Cu 0.50000 0.17509 0.04307 1.00000
  Cu5 Cu 0.50000 0.47085 0.86708 1.00000
  Cu6 Cu 0.50000 0.52915 0.13292 1.00000
  Cu7 Cu 0.50000 0.97085 0.63292 1.00000
  Cu8 Cu 0.50000 0.02915 0.36708 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.20994 0.17401 1.00000
  Pt4 Pt 0.00000 0.79006 0.82599 1.00000
  Pt5 Pt 0.00000 0.70994 0.32599 1.00000
  Pt6 Pt 0.00000 0.29006 0.67401 1.00000
  Pt7 Pt 0.00000 0.34839 0.41161 1.00000
  Pt8 Pt 0.00000 0.65161 0.58839 1.00000
  Pt9 Pt 0.00000 0.84839 0.08839 1.00000
  Pt10 Pt 0.00000 0.15161 0.91161 1.00000
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