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NiIrPt14

Alexandria ALEX

Alex-ID: agm005808477 · Space group: Amm2 (#38)

Basic Information

Formula
NiIrPt14
Alex-ID
agm005808477
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
247.33
ų
Cell a
5.5614
Å
Cell b
5.5614
Å
Cell c
9.2274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiIrPt14
Ni
1.00 · 6.3%
Ir
1.00 · 6.3%
Pt
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
0.0680
eV/atom
Corrected total energy
-98.7896
eV
Raw total energy
-98.7896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
30.6982
Total magnetisation
2.3058
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

NiPt4 Pt Ir

Computed at

2023-07-19 01:04:52.040572

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: agm005808477).

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 agm005808477
data_agm005808477
_cell_length_a     5.56141
_cell_length_b     5.56141
_cell_length_c     9.22736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.93146
_cell_volume       247.33017
_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 0.04365 0.95635 0.50000 1.00000
  Ir1 Ir 0.54262 0.45738 0.50000 1.00000
  Pt1 Pt 0.20643 0.79357 0.00000 1.00000
  Pt2 Pt 0.70620 0.29380 0.00000 1.00000
  Pt3 Pt 0.04473 0.45482 0.50000 1.00000
  Pt4 Pt 0.20646 0.29260 0.00000 1.00000
  Pt5 Pt 0.54518 0.95527 0.50000 1.00000
  Pt6 Pt 0.70740 0.79354 0.00000 1.00000
  Pt7 Pt 0.37239 0.12531 0.74191 1.00000
  Pt8 Pt 0.37239 0.12531 0.25809 1.00000
  Pt9 Pt 0.87469 0.62761 0.74191 1.00000
  Pt10 Pt 0.87469 0.62761 0.25809 1.00000
  Pt11 Pt 0.37565 0.62435 0.74750 1.00000
  Pt12 Pt 0.37565 0.62435 0.25250 1.00000
  Pt13 Pt 0.87594 0.12406 0.74689 1.00000
  Pt14 Pt 0.87594 0.12406 0.25311 1.00000
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