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NdSi2PdPt5

Alexandria ALEX

Alex-ID: agm005169043 · Space group: P4/mmm (#123)

Basic Information

Formula
NdSi2PdPt5
Alex-ID
agm005169043
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.32
ų
Cell a
4.0875
Å
Cell b
4.0875
Å
Cell c
10.6132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSi2PdPt5
Nd
1.00 · 11.1%
Si
2.00 · 22.2%
Pd
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3156
eV/atom
Formation energy
-0.5317
eV/atom
Corrected total energy
-56.0371
eV
Raw total energy
-56.0371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

NdPt5 Nd3Si11Pt23 SiPdPt NdSiPt3

Computed at

2023-01-19 13:52:49.539583

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: agm005169043).

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 agm005169043
data_agm005169043
_cell_length_a     4.08747
_cell_length_b     4.08747
_cell_length_c     10.61318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.31874
_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 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.27879 1.00000
  Si2 Si 0.50000 0.50000 0.72121 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.16976 1.00000
  Pt2 Pt 0.50000 0.00000 0.16976 1.00000
  Pt3 Pt 0.00000 0.50000 0.83024 1.00000
  Pt4 Pt 0.50000 0.00000 0.83024 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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