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Nd2Cu(SiPt4)3

Alexandria ALEX

Alex-ID: agm004494697 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Cu(SiPt4)3
Alex-ID
agm004494697
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.75
ų
Cell a
7.6806
Å
Cell b
7.6806
Å
Cell c
7.6806
Å
α angle
64.91
°
β angle
64.91
°
γ angle
64.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Cu(SiPt4)3
Nd
2.00 · 11.1%
Cu
1.00 · 5.6%
Si
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3237
eV/atom
Formation energy
-0.4328
eV/atom
Corrected total energy
-110.8198
eV
Raw total energy
-110.8198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cu3Pt Nd3Si11Pt23 NdPt5 NdSiPt3

Computed at

2022-06-20 22:56:01.129879

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: agm004494697).

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 agm004494697
data_agm004494697
_cell_length_a     7.68061
_cell_length_b     7.68061
_cell_length_c     7.68061
_cell_angle_alpha  64.90834
_cell_angle_beta   64.90834
_cell_angle_gamma  64.90834
_cell_volume       354.75233
_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 0.61775 0.61775 0.61775 1.00000
  Nd2 Nd 0.38225 0.38225 0.38225 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.35560 0.35560 0.89507 1.00000
  Pt2 Pt 0.87385 0.87385 0.36942 1.00000
  Pt3 Pt 0.36942 0.87385 0.87385 1.00000
  Pt4 Pt 0.89507 0.35560 0.35560 1.00000
  Pt5 Pt 0.87385 0.36942 0.87385 1.00000
  Pt6 Pt 0.35560 0.89507 0.35560 1.00000
  Pt7 Pt 0.64440 0.64440 0.10493 1.00000
  Pt8 Pt 0.12615 0.12615 0.63058 1.00000
  Pt9 Pt 0.63058 0.12615 0.12615 1.00000
  Pt10 Pt 0.10493 0.64440 0.64440 1.00000
  Pt11 Pt 0.12615 0.63058 0.12615 1.00000
  Pt12 Pt 0.64440 0.10493 0.64440 1.00000
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