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Zn2(NiPt)3

Alexandria ALEX

Alex-ID: agm009484303 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Zn2(NiPt)3
Alex-ID
agm009484303
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
107.62
ų
Cell a
8.0023
Å
Cell b
8.0023
Å
Cell c
8.0023
Å
α angle
153.19
°
β angle
152.20
°
γ angle
39.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2(NiPt)3
Zn
2.00 · 25.0%
Ni
3.00 · 37.5%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.2237
eV/atom
Corrected total energy
-39.9617
eV
Raw total energy
-39.9617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.5940
Total magnetisation
1.3206
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Ni3Pt ZnPt

Computed at

2024-05-10 06:26:16.170612

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: agm009484303).

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 agm009484303
data_agm009484303
_cell_length_a     8.00232
_cell_length_b     8.00232
_cell_length_c     8.00232
_cell_angle_alpha  153.19103
_cell_angle_beta   152.19635
_cell_angle_gamma  39.00723
_cell_volume       107.61744
_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 0.25079 0.75079 0.50000 1.00000
  Zn2 Zn 0.74921 0.24921 0.50000 1.00000
  Ni1 Ni 0.37686 0.37686 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.62314 0.62314 0.00000 1.00000
  Pt1 Pt 0.87112 0.87112 0.00000 1.00000
  Pt2 Pt 0.12888 0.12888 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
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