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Nd4SnSb2

Alexandria ALEX

Alex-ID: agm003458593 · Space group: I4_1/amd (#141)

Basic Information

Formula
Nd4SnSb2
Alex-ID
agm003458593
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
487.90
ų
Cell a
8.5941
Å
Cell b
8.5941
Å
Cell c
8.5874
Å
α angle
108.90
°
β angle
108.90
°
γ angle
110.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SnSb2
Nd
8.00 · 57.1%
Sn
2.00 · 14.3%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
-0.7924
eV/atom
Corrected total energy
-73.7674
eV
Raw total energy
-73.7674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
13.5379
Total magnetisation
-0.0029
μB

Additional Information

Prototype ID

AB2C4_191_spg122

Decomposition

Nd5(SnSb)2 Nd5Sb3 NdSb

Computed at

2022-02-19 22:04:41.141082

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: agm003458593).

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 agm003458593
data_agm003458593
_cell_length_a     8.59414
_cell_length_b     8.59412
_cell_length_c     8.58745
_cell_angle_alpha  108.90279
_cell_angle_beta   108.89777
_cell_angle_gamma  110.65234
_cell_volume       487.90326
_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 0.93357 0.24630 0.31217 1.00000
  Nd2 Nd 0.31644 0.50370 0.18784 1.00000
  Nd3 Nd 0.93413 0.62142 0.68786 1.00000
  Nd4 Nd 0.75370 0.06643 0.68782 1.00000
  Nd5 Nd 0.37859 0.06587 0.31214 1.00000
  Nd6 Nd 0.31585 0.12859 0.81213 1.00000
  Nd7 Nd 0.49629 0.68357 0.81218 1.00000
  Nd8 Nd 0.87140 0.68411 0.18785 1.00000
  Sn1 Sn 0.24995 0.74993 0.50000 1.00000
  Sn2 Sn 0.00007 0.00009 0.00000 1.00000
  Sb1 Sb 0.62499 0.37500 0.74999 1.00000
  Sb2 Sb 0.62501 0.87500 0.25001 1.00000
  Sb3 Sb 0.62500 0.37499 0.25000 1.00000
  Sb4 Sb 0.12499 0.37501 0.75001 1.00000
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