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Nd5Ni6Sn11

Alexandria ALEX

Alex-ID: agm008606898 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd5Ni6Sn11
Alex-ID
agm008606898
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
489.02
ų
Cell a
10.7101
Å
Cell b
10.7101
Å
Cell c
4.2713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
86.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ni6Sn11
Nd
5.00 · 22.7%
Ni
6.00 · 27.3%
Sn
11.00 · 50.0%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.4947
eV/atom
Corrected total energy
-113.4792
eV
Raw total energy
-113.4792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

NdNiSn3 Nd2NiSn4 Nd3(Ni2Sn3)2

Computed at

2024-04-22 20:30:45.818240

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: agm008606898).

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 agm008606898
data_agm008606898
_cell_length_a     10.71014
_cell_length_b     10.71014
_cell_length_c     4.27131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  86.47993
_cell_volume       489.02489
_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 0.30581 0.02027 0.00000 1.00000
  Nd2 Nd 0.02027 0.30581 0.00000 1.00000
  Nd3 Nd 0.97973 0.69419 0.00000 1.00000
  Nd4 Nd 0.69419 0.97973 0.00000 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.89383 0.89383 0.50000 1.00000
  Ni2 Ni 0.73526 0.56018 0.00000 1.00000
  Ni3 Ni 0.26474 0.43982 0.00000 1.00000
  Ni4 Ni 0.10617 0.10617 0.50000 1.00000
  Ni5 Ni 0.56018 0.73526 0.00000 1.00000
  Ni6 Ni 0.43982 0.26474 0.00000 1.00000
  Sn1 Sn 0.67407 0.32593 0.00000 1.00000
  Sn2 Sn 0.32593 0.67407 0.00000 1.00000
  Sn3 Sn 0.72726 0.72726 0.50000 1.00000
  Sn4 Sn 0.46883 0.84891 0.50000 1.00000
  Sn5 Sn 0.84894 0.15106 0.50000 1.00000
  Sn6 Sn 0.15106 0.84894 0.50000 1.00000
  Sn7 Sn 0.53117 0.15109 0.50000 1.00000
  Sn8 Sn 0.27274 0.27274 0.50000 1.00000
  Sn9 Sn 0.15109 0.53117 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.84891 0.46883 0.50000 1.00000
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