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Zr2Ni3Pt4

Alexandria ALEX

Alex-ID: agm005653622 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Ni3Pt4
Alex-ID
agm005653622
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.41
ų
Cell a
3.9947
Å
Cell b
4.8922
Å
Cell c
8.1021
Å
α angle
74.18
°
β angle
75.73
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ni3Pt4
Zr
2.00 · 22.2%
Ni
3.00 · 33.3%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.6627
eV/atom
Corrected total energy
-64.7640
eV
Raw total energy
-64.7640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
7.6314
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3C4_847_spg12

Decomposition

ZrNiPt2 ZrNi4Pt ZrPt3

Computed at

2023-06-27 17:48:20.366963

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: agm005653622).

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 agm005653622
data_agm005653622
_cell_length_a     3.99475
_cell_length_b     4.89216
_cell_length_c     8.10214
_cell_angle_alpha  74.17685
_cell_angle_beta   75.72807
_cell_angle_gamma  65.90313
_cell_volume       137.40687
_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
  Zr1 Zr 0.32300 0.12165 0.23236 1.00000
  Zr2 Zr 0.67700 0.87835 0.76764 1.00000
  Ni1 Ni 0.35086 0.74826 0.55003 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.64914 0.25174 0.44997 1.00000
  Pt1 Pt 0.66106 0.56666 0.11122 1.00000
  Pt2 Pt 0.01735 0.30821 0.65709 1.00000
  Pt3 Pt 0.98265 0.69179 0.34291 1.00000
  Pt4 Pt 0.33894 0.43334 0.88878 1.00000
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