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Ni2IrPt6

Alexandria ALEX

Alex-ID: agm005756111 · Space group: C2/m (#12)

Basic Information

Formula
Ni2IrPt6
Alex-ID
agm005756111
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.33
ų
Cell a
4.6864
Å
Cell b
4.6847
Å
Cell c
8.7703
Å
α angle
47.92
°
β angle
105.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2IrPt6
Ni
2.00 · 22.2%
Ir
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
0.0812
eV/atom
Corrected total energy
-56.2264
eV
Raw total energy
-56.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6218
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

AB2C6_1613_spg2

Decomposition

NiPt4 Ir NiPt

Computed at

2023-07-08 22:37:22.732686

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: agm005756111).

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 agm005756111
data_agm005756111
_cell_length_a     4.68643
_cell_length_b     4.68466
_cell_length_c     8.77025
_cell_angle_alpha  47.91908
_cell_angle_beta   105.49669
_cell_angle_gamma  90.00006
_cell_volume       133.32594
_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
  Ni1 Ni 0.83241 0.66460 0.66481 1.00000
  Ni2 Ni 0.16759 0.33540 0.33519 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.38569 0.78381 0.77138 1.00000
  Pt2 Pt 0.05400 0.11206 0.10800 1.00000
  Pt3 Pt 0.72429 0.42955 0.44859 1.00000
  Pt4 Pt 0.94600 0.88794 0.89200 1.00000
  Pt5 Pt 0.61431 0.21619 0.22862 1.00000
  Pt6 Pt 0.27571 0.57045 0.55141 1.00000
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