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NiIrPt2

Alexandria ALEX

Alex-ID: agm005772488 · Space group: Cmcm (#63)

Basic Information

Formula
NiIrPt2
Alex-ID
agm005772488
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
115.20
ų
Cell a
5.4462
Å
Cell b
5.4456
Å
Cell c
4.4966
Å
α angle
90.00
°
β angle
89.99
°
γ angle
120.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiIrPt2
Ni
2.00 · 25.0%
Ir
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
0.0904
eV/atom
Corrected total energy
-52.9186
eV
Raw total energy
-52.9186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
12.5885
Total magnetisation
2.6192
μB

Additional Information

Prototype ID

ABC2_452_spg38

Decomposition

NiPt4 Ir NiPt

Computed at

2023-07-13 01:02:03.829337

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: agm005772488).

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 agm005772488
data_agm005772488
_cell_length_a     5.44622
_cell_length_b     5.44565
_cell_length_c     4.49656
_cell_angle_alpha  90.00374
_cell_angle_beta   89.98884
_cell_angle_gamma  120.24940
_cell_volume       115.20171
_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 0.79286 0.20693 0.49993 1.00000
  Ni2 Ni 0.45714 0.54307 0.00007 1.00000
  Ir1 Ir 0.95799 0.04181 0.00008 1.00000
  Ir2 Ir 0.29201 0.70819 0.49992 1.00000
  Pt1 Pt 0.46316 0.03910 0.99992 1.00000
  Pt2 Pt 0.78684 0.71090 0.50008 1.00000
  Pt3 Pt 0.96141 0.53704 0.99997 1.00000
  Pt4 Pt 0.28859 0.21296 0.50003 1.00000
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