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ZnFe3Pt4

Alexandria ALEX

Alex-ID: agm017355256 · Space group: C2/m (#12)

Basic Information

Formula
ZnFe3Pt4
Alex-ID
agm017355256
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.74
ų
Cell a
4.6178
Å
Cell b
4.6178
Å
Cell c
7.8799
Å
α angle
64.77
°
β angle
115.23
°
γ angle
129.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe3Pt4
Zn
1.00 · 12.5%
Fe
3.00 · 37.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.2857
eV/atom
Corrected total energy
-53.3038
eV
Raw total energy
-53.3038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
4.0892
Total magnetisation
10.1098
μB

Additional Information

Prototype ID

AB3C4_370_spg12

Decomposition

ZnFePt2 ZnFe4Pt5

Computed at

2025-07-01 19:45:24

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: agm017355256).

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 agm017355256
data_agm017355256
_cell_length_a     4.61776
_cell_length_b     4.61776
_cell_length_c     7.87992
_cell_angle_alpha  64.76997
_cell_angle_beta   115.23003
_cell_angle_gamma  129.90704
_cell_volume       113.73551
_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 0.50000 1.00000
  Fe1 Fe 0.50270 0.49730 0.23943 1.00000
  Fe2 Fe 0.49730 0.50270 0.76057 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75200 0.24800 0.12376 1.00000
  Pt2 Pt 0.74690 0.25310 0.62545 1.00000
  Pt3 Pt 0.24800 0.75200 0.87624 1.00000
  Pt4 Pt 0.25310 0.74690 0.37455 1.00000
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