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ZrNiPt6

Alexandria ALEX

Alex-ID: agm005754754 · Space group: C2/m (#12)

Basic Information

Formula
ZrNiPt6
Alex-ID
agm005754754
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.27
ų
Cell a
3.9796
Å
Cell b
4.8850
Å
Cell c
7.4430
Å
α angle
77.14
°
β angle
74.49
°
γ angle
65.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiPt6
Zr
1.00 · 12.5%
Ni
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.4569
eV/atom
Corrected total energy
-54.5158
eV
Raw total energy
-54.5158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.2359
Total magnetisation
0.6496
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

ZrPt8 NiPt ZrPt3

Computed at

2023-07-25 00:36:23.683209

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: agm005754754).

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 agm005754754
data_agm005754754
_cell_length_a     3.97961
_cell_length_b     4.88503
_cell_length_c     7.44298
_cell_angle_alpha  77.14309
_cell_angle_beta   74.49394
_cell_angle_gamma  65.96294
_cell_volume       126.27193
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.25254 0.87602 0.61891 1.00000
  Pt2 Pt 0.49817 0.25535 0.74832 1.00000
  Pt3 Pt 0.24582 0.37282 0.13554 1.00000
  Pt4 Pt 0.50183 0.74465 0.25168 1.00000
  Pt5 Pt 0.74746 0.12398 0.38109 1.00000
  Pt6 Pt 0.75418 0.62718 0.86446 1.00000
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