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Nd3In3IrPt2

Alexandria ALEX

Alex-ID: agm034369745 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Nd3In3IrPt2
Alex-ID
agm034369745
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
209.36
ų
Cell a
7.6954
Å
Cell b
7.6954
Å
Cell c
4.0822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3In3IrPt2
Nd
3.00 · 33.3%
In
3.00 · 33.3%
Ir
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8570
eV/atom
Corrected total energy
-51.1747
eV
Raw total energy
-51.1747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_30_spg189

Decomposition

Nd3In3IrPt2

Computed at

2024-11-15 00:58:12.011646

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: agm034369745).

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 agm034369745
data_agm034369745
_cell_length_a     7.69544
_cell_length_b     7.69544
_cell_length_c     4.08224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       209.36121
_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 0.59266 0.59266 0.50000 1.00000
  Nd2 Nd 0.00000 0.40734 0.50000 1.00000
  Nd3 Nd 0.40734 0.00000 0.50000 1.00000
  In1 In 0.75078 0.00000 0.00000 1.00000
  In2 In 0.00000 0.75078 0.00000 1.00000
  In3 In 0.24922 0.24922 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.66667 0.33333 0.00000 1.00000
  Pt2 Pt 0.33333 0.66667 0.00000 1.00000
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