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NdSnPt3

Alexandria ALEX

Alex-ID: agm003715751 · Space group: Pbam (#55)

Basic Information

Formula
NdSnPt3
Alex-ID
agm003715751
Elements
3
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
230.37
ų
Cell a
5.3606
Å
Cell b
5.6053
Å
Cell c
7.6670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSnPt3
Nd
2.00 · 20.0%
Sn
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3653
eV/atom
Formation energy
-0.4828
eV/atom
Corrected total energy
-58.9069
eV
Raw total energy
-58.9069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5295_spg55

Decomposition

Nd15Pt32 Nd3Sn4Pt7 SnPt

Computed at

2022-04-17 23:33:35.844881

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: agm003715751).

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 agm003715751
data_agm003715751
_cell_length_a     5.36055
_cell_length_b     5.60529
_cell_length_c     7.66700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.37355
_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 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.58394 0.33134 1.00000
  Pt4 Pt 0.00000 0.08394 0.16866 1.00000
  Pt5 Pt 0.00000 0.41606 0.66866 1.00000
  Pt6 Pt 0.00000 0.91606 0.83134 1.00000
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