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Nd6IrPt2I3

Alexandria ALEX

Alex-ID: agm033130660 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd6IrPt2I3
Alex-ID
agm033130660
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.85
ų
Cell a
10.3955
Å
Cell b
10.3955
Å
Cell c
9.4886
Å
α angle
68.98
°
β angle
111.02
°
γ angle
156.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6IrPt2I3
Nd
6.00 · 50.0%
Ir
1.00 · 8.3%
Pt
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.0641
eV/atom
Corrected total energy
-67.0905
eV
Raw total energy
-67.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
7.6031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Nd6IrPt2I3

Computed at

2025-01-14 23:12:21

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: agm033130660).

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 agm033130660
data_agm033130660
_cell_length_a     10.39555
_cell_length_b     10.39555
_cell_length_c     9.48858
_cell_angle_alpha  68.97728
_cell_angle_beta   111.02272
_cell_angle_gamma  156.34124
_cell_volume       382.84825
_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 0.64936 0.35064 0.11556 1.00000
  Nd2 Nd 0.32034 0.67966 0.45348 1.00000
  Nd3 Nd 0.35064 0.64936 0.88444 1.00000
  Nd4 Nd 0.98827 0.01173 0.79191 1.00000
  Nd5 Nd 0.01173 0.98827 0.20809 1.00000
  Nd6 Nd 0.67966 0.32034 0.54652 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.16686 0.83314 0.33390 1.00000
  Pt2 Pt 0.83314 0.16686 0.66610 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.16749 0.83251 0.83211 1.00000
  I3 I 0.83251 0.16749 0.16789 1.00000
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