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Nd8(SnSb)3

Alexandria ALEX

Alex-ID: agm009902827 · Space group: C2 (#5)

Basic Information

Formula
Nd8(SnSb)3
Alex-ID
agm009902827
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
436.73
ų
Cell a
8.2791
Å
Cell b
8.2791
Å
Cell c
9.5485
Å
α angle
54.77
°
β angle
54.77
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8(SnSb)3
Nd
8.00 · 57.1%
Sn
3.00 · 21.4%
Sb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.9038
eV/atom
Corrected total energy
-75.2072
eV
Raw total energy
-75.2072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.0231
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B3C8_7_spg5

Decomposition

Nd5(SnSb)2 Nd10(SnSb)3

Computed at

2024-05-10 16:19:44.898294

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: agm009902827).

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 agm009902827
data_agm009902827
_cell_length_a     8.27915
_cell_length_b     8.27915
_cell_length_c     9.54855
_cell_angle_alpha  54.77277
_cell_angle_beta   54.77277
_cell_angle_gamma  70.52234
_cell_volume       436.73224
_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 0.99915 0.35939 0.39213 1.00000
  Nd2 Nd 0.50181 0.14068 0.24910 1.00000
  Nd3 Nd 0.85932 0.49819 0.75090 1.00000
  Nd4 Nd 0.64061 0.00085 0.60787 1.00000
  Nd5 Nd 0.49967 0.64215 0.24903 1.00000
  Nd6 Nd 0.00141 0.85956 0.89000 1.00000
  Nd7 Nd 0.35785 0.50033 0.75097 1.00000
  Nd8 Nd 0.14044 0.99859 0.11000 1.00000
  Sn1 Sn 0.12514 0.87486 0.50000 1.00000
  Sn2 Sn 0.62505 0.12508 0.87437 1.00000
  Sn3 Sn 0.87492 0.37495 0.12563 1.00000
  Sb1 Sb 0.25065 0.25067 0.62415 1.00000
  Sb2 Sb 0.74933 0.74935 0.37585 1.00000
  Sb3 Sb 0.37464 0.62536 0.00000 1.00000
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