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Nd2ScSn3Pt4

Alexandria ALEX

Alex-ID: agm004516337 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd2ScSn3Pt4
Alex-ID
agm004516337
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
227.25
ų
Cell a
4.5715
Å
Cell b
4.5715
Å
Cell c
10.8739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ScSn3Pt4
Nd
2.00 · 20.0%
Sc
1.00 · 10.0%
Sn
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.8982
eV/atom
Corrected total energy
-61.2186
eV
Raw total energy
-61.2186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

ScPt2 ScSnPt NdSnPt SnPt

Computed at

2022-06-21 20:56:14.673740

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: agm004516337).

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 agm004516337
data_agm004516337
_cell_length_a     4.57152
_cell_length_b     4.57152
_cell_length_c     10.87391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.25129
_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 0.50000 0.00000 0.23068 1.00000
  Nd2 Nd 0.00000 0.50000 0.76932 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.87152 1.00000
  Sn3 Sn 0.00000 0.50000 0.12848 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.63353 1.00000
  Pt4 Pt 0.00000 0.50000 0.36647 1.00000
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