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Nd6RuPt2I3

Alexandria ALEX

Alex-ID: agm034138625 · Space group: C2/m (#12)

Basic Information

Formula
Nd6RuPt2I3
Alex-ID
agm034138625
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.94
ų
Cell a
10.3881
Å
Cell b
10.3881
Å
Cell c
9.4880
Å
α angle
68.64
°
β angle
111.36
°
γ angle
156.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6RuPt2I3
Nd
6.00 · 50.0%
Ru
1.00 · 8.3%
Pt
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.9744
eV/atom
Corrected total energy
-66.4298
eV
Raw total energy
-66.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Nd6RuPt2I3

Computed at

2025-02-22 04:17:49

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: agm034138625).

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 agm034138625
data_agm034138625
_cell_length_a     10.38813
_cell_length_b     10.38813
_cell_length_c     9.48798
_cell_angle_alpha  68.64037
_cell_angle_beta   111.35963
_cell_angle_gamma  156.50208
_cell_volume       378.93581
_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 0.64702 0.35298 0.11120 1.00000
  Nd2 Nd 0.32124 0.67876 0.45288 1.00000
  Nd3 Nd 0.35298 0.64702 0.88880 1.00000
  Nd4 Nd 0.98946 0.01054 0.79354 1.00000
  Nd5 Nd 0.01054 0.98946 0.20646 1.00000
  Nd6 Nd 0.67876 0.32124 0.54712 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.16724 0.83276 0.33473 1.00000
  Pt2 Pt 0.83276 0.16724 0.66527 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.16726 0.83274 0.83214 1.00000
  I3 I 0.83274 0.16726 0.16786 1.00000
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