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Nd3Si4Pt7

Alexandria ALEX

Alex-ID: agm005694502 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Si4Pt7
Alex-ID
agm005694502
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.80
ų
Cell a
4.1080
Å
Cell b
8.1353
Å
Cell c
8.3981
Å
α angle
71.07
°
β angle
75.84
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Si4Pt7
Nd
3.00 · 21.4%
Si
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-1.0162
eV/atom
Corrected total energy
-92.8521
eV
Raw total energy
-92.8521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

NdSiPt2 NdSiPt3 Nd(SiPt)2

Computed at

2023-06-29 17:22:45.932970

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: agm005694502).

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 agm005694502
data_agm005694502
_cell_length_a     4.10803
_cell_length_b     8.13533
_cell_length_c     8.39809
_cell_angle_alpha  71.07046
_cell_angle_beta   75.84292
_cell_angle_gamma  75.37564
_cell_volume       252.79543
_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 0.32729 0.17445 0.17096 1.00000
  Nd2 Nd 0.67271 0.82555 0.82904 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66830 0.44020 0.22320 1.00000
  Si2 Si 0.33170 0.55980 0.77680 1.00000
  Si3 Si 0.88966 0.89573 0.32494 1.00000
  Si4 Si 0.11034 0.10427 0.67506 1.00000
  Pt1 Pt 0.30568 0.84577 0.54287 1.00000
  Pt2 Pt 0.49226 0.25065 0.76484 1.00000
  Pt3 Pt 0.83120 0.41963 0.91797 1.00000
  Pt4 Pt 0.69432 0.15423 0.45713 1.00000
  Pt5 Pt 0.16880 0.58037 0.08203 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.50774 0.74935 0.23516 1.00000
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