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Nd3Ir2Pt

Alexandria ALEX

Alex-ID: agm032308037 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd3Ir2Pt
Alex-ID
agm032308037
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
272.15
ų
Cell a
5.0452
Å
Cell b
5.0452
Å
Cell c
12.3459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ir2Pt
Nd
6.00 · 50.0%
Ir
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.7252
eV/atom
Corrected total energy
-84.9561
eV
Raw total energy
-84.9561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Nd5Ir3 NdIr2 NdPt

Computed at

2025-04-14 04:10:26

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: agm032308037).

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 agm032308037
data_agm032308037
_cell_length_a     5.04522
_cell_length_b     5.04522
_cell_length_c     12.34591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       272.15334
_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
  Nd1 Nd 0.33333 0.66667 0.41598 1.00000
  Nd2 Nd 0.66667 0.33333 0.08139 1.00000
  Nd3 Nd 0.00000 0.00000 0.75300 1.00000
  Nd4 Nd 0.00000 0.00000 0.24700 1.00000
  Nd5 Nd 0.33333 0.66667 0.91861 1.00000
  Nd6 Nd 0.66667 0.33333 0.58402 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.33333 0.66667 0.16629 1.00000
  Ir3 Ir 0.66667 0.33333 0.83371 1.00000
  Ir4 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.66724 1.00000
  Pt2 Pt 0.66667 0.33333 0.33276 1.00000
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