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Zn3Pt4

Alexandria ALEX

Alex-ID: agm005486958 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn3Pt4
Alex-ID
agm005486958
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.40
ų
Cell a
13.3954
Å
Cell b
13.3954
Å
Cell c
13.3954
Å
α angle
167.91
°
β angle
167.91
°
γ angle
17.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Pt4
Zn
3.00 · 42.9%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-30.3128
eV
Raw total energy
-30.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
3.0847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Zn3Pt5 ZnPt

Computed at

2023-03-18 04:27:43.601815

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: agm005486958).

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 agm005486958
data_agm005486958
_cell_length_a     13.39542
_cell_length_b     13.39542
_cell_length_c     13.39542
_cell_angle_alpha  167.91226
_cell_angle_beta   167.91226
_cell_angle_gamma  17.12665
_cell_volume       105.39819
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.71188 0.71188 0.00000 1.00000
  Zn3 Zn 0.28812 0.28812 0.00000 1.00000
  Pt1 Pt 0.85415 0.85415 0.00000 1.00000
  Pt2 Pt 0.56787 0.56787 0.00000 1.00000
  Pt3 Pt 0.43213 0.43213 0.00000 1.00000
  Pt4 Pt 0.14585 0.14585 0.00000 1.00000
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