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Nd5Sn11Pt6

Alexandria ALEX

Alex-ID: agm008606927 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd5Sn11Pt6
Alex-ID
agm008606927
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
528.60
ų
Cell a
11.0083
Å
Cell b
11.0083
Å
Cell c
4.3758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sn11Pt6
Nd
5.00 · 22.7%
Sn
11.00 · 50.0%
Pt
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.7250
eV/atom
Corrected total energy
-120.3707
eV
Raw total energy
-120.3707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Nd2Sn5Pt3 Nd3(Sn3Pt2)2 Nd3Sn7

Computed at

2024-05-05 17:05:17.456112

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: agm008606927).

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 agm008606927
data_agm008606927
_cell_length_a     11.00833
_cell_length_b     11.00833
_cell_length_c     4.37584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.56469
_cell_volume       528.59764
_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 0.02464 0.69808 0.00000 1.00000
  Nd2 Nd 0.30192 0.97536 0.00000 1.00000
  Nd3 Nd 0.69808 0.02464 0.00000 1.00000
  Nd4 Nd 0.97536 0.30192 0.00000 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.31486 0.31486 0.00000 1.00000
  Sn2 Sn 0.68514 0.68514 0.00000 1.00000
  Sn3 Sn 0.71702 0.28298 0.50000 1.00000
  Sn4 Sn 0.86336 0.53879 0.50000 1.00000
  Sn5 Sn 0.15293 0.15293 0.50000 1.00000
  Sn6 Sn 0.84707 0.84707 0.50000 1.00000
  Sn7 Sn 0.13664 0.46121 0.50000 1.00000
  Sn8 Sn 0.28298 0.71702 0.50000 1.00000
  Sn9 Sn 0.53879 0.86336 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.46121 0.13664 0.50000 1.00000
  Pt1 Pt 0.88189 0.11811 0.50000 1.00000
  Pt2 Pt 0.55162 0.25832 0.00000 1.00000
  Pt3 Pt 0.44838 0.74168 0.00000 1.00000
  Pt4 Pt 0.11811 0.88189 0.50000 1.00000
  Pt5 Pt 0.74168 0.44838 0.00000 1.00000
  Pt6 Pt 0.25832 0.55162 0.00000 1.00000
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