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Nd8Sn6I

Alexandria ALEX

Alex-ID: agm072129172 · Space group: R-3 (#148)

Basic Information

Formula
Nd8Sn6I
Alex-ID
agm072129172
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
503.46
ų
Cell a
8.4035
Å
Cell b
8.4035
Å
Cell c
8.4035
Å
α angle
69.58
°
β angle
69.58
°
γ angle
69.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sn6I
Nd
8.00 · 53.3%
Sn
6.00 · 40.0%
I
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.6760
eV/atom
Corrected total energy
-73.8864
eV
Raw total energy
-73.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Nd2SnI2 Nd4Sn3 Nd5Sn4

Computed at

2024-10-07 07:42:42.603611

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: agm072129172).

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 agm072129172
data_agm072129172
_cell_length_a     8.40354
_cell_length_b     8.40354
_cell_length_c     8.40354
_cell_angle_alpha  69.57804
_cell_angle_beta   69.57804
_cell_angle_gamma  69.57804
_cell_volume       503.45907
_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 0.66814 0.66814 0.66814 1.00000
  Nd2 Nd 0.33186 0.33186 0.33186 1.00000
  Nd3 Nd 0.18332 0.63615 0.89579 1.00000
  Nd4 Nd 0.63615 0.89579 0.18332 1.00000
  Nd5 Nd 0.89579 0.18332 0.63615 1.00000
  Nd6 Nd 0.81668 0.36385 0.10421 1.00000
  Nd7 Nd 0.36385 0.10421 0.81668 1.00000
  Nd8 Nd 0.10421 0.81668 0.36385 1.00000
  Sn1 Sn 0.92846 0.54123 0.31197 1.00000
  Sn2 Sn 0.54123 0.31197 0.92846 1.00000
  Sn3 Sn 0.31197 0.92846 0.54123 1.00000
  Sn4 Sn 0.07154 0.45877 0.68803 1.00000
  Sn5 Sn 0.45877 0.68803 0.07154 1.00000
  Sn6 Sn 0.68803 0.07154 0.45877 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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