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NdSi2Ni5Pt

Alexandria ALEX

Alex-ID: agm005168964 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdSi2Ni5Pt
Alex-ID
agm005168964
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
133.91
ų
Cell a
4.4778
Å
Cell b
4.4778
Å
Cell c
6.6788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSi2Ni5Pt
Nd
1.00 · 11.1%
Si
2.00 · 22.2%
Ni
5.00 · 55.6%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4759
eV/atom
Formation energy
-0.1620
eV/atom
Corrected total energy
-52.0835
eV
Raw total energy
-52.0835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

NdSi4Ni9 Si12Ni31 NdSi2Ni9 Nd3SiPt5

Computed at

2023-01-19 13:52:40.271732

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: agm005168964).

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 agm005168964
data_agm005168964
_cell_length_a     4.47778
_cell_length_b     4.47778
_cell_length_c     6.67881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.91352
_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 0.17198 1.00000
  Si2 Si 0.50000 0.50000 0.82802 1.00000
  Ni1 Ni 0.00000 0.50000 0.20335 1.00000
  Ni2 Ni 0.50000 0.00000 0.20335 1.00000
  Ni3 Ni 0.00000 0.50000 0.79665 1.00000
  Ni4 Ni 0.50000 0.00000 0.79665 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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