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Zn5Pt3

Alexandria ALEX

Alex-ID: agm005519785 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zn5Pt3
Alex-ID
agm005519785
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
250.14
ų
Cell a
7.6555
Å
Cell b
7.6553
Å
Cell c
4.9288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Pt3
Zn
10.00 · 62.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.3720
eV/atom
Corrected total energy
-55.2626
eV
Raw total energy
-55.2626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_92_spg193

Decomposition

Zn12Pt7 ZnPt

Computed at

2023-07-31 17:35:13

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: agm005519785).

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 agm005519785
data_agm005519785
_cell_length_a     7.65545
_cell_length_b     7.65533
_cell_length_c     4.92880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  59.99527
_cell_volume       250.14147
_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 0.74850 0.25150 0.25000 1.00000
  Zn2 Zn 0.25152 0.74849 0.75000 1.00000
  Zn3 Zn 0.25158 0.99998 0.25000 1.00000
  Zn4 Zn 0.99998 0.25157 0.75000 1.00000
  Zn5 Zn 0.66666 0.66666 0.00000 1.00000
  Zn6 Zn 0.66666 0.66666 0.50000 1.00000
  Zn7 Zn 0.33334 0.33334 1.00000 1.00000
  Zn8 Zn 0.33334 0.33334 0.50000 1.00000
  Zn9 Zn 0.74844 0.00002 0.75000 1.00000
  Zn10 Zn 0.00002 0.74842 0.25000 1.00000
  Pt1 Pt 0.61683 0.38318 0.75000 1.00000
  Pt2 Pt 0.38319 0.61682 0.25000 1.00000
  Pt3 Pt 0.38316 0.00001 0.75000 1.00000
  Pt4 Pt 0.00001 0.38315 0.25000 1.00000
  Pt5 Pt 0.61685 0.99999 0.25000 1.00000
  Pt6 Pt 0.99999 0.61685 0.75000 1.00000
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