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Nd5ScSn5

Alexandria ALEX

Alex-ID: agm003673052 · Space group: C2/m (#12)

Basic Information

Formula
Nd5ScSn5
Alex-ID
agm003673052
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.32
ų
Cell a
6.1029
Å
Cell b
8.7349
Å
Cell c
7.2471
Å
α angle
105.31
°
β angle
90.00
°
γ angle
110.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5ScSn5
Nd
5.00 · 45.5%
Sc
1.00 · 9.1%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2913
eV/atom
Formation energy
-0.4734
eV/atom
Corrected total energy
-55.4147
eV
Raw total energy
-55.4147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
8.4005
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Nd5Sn4 Nd2Sc3Sn4 NdSn

Computed at

2022-04-09 17:03:12.626832

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: agm003673052).

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 agm003673052
data_agm003673052
_cell_length_a     6.10290
_cell_length_b     8.73495
_cell_length_c     7.24709
_cell_angle_alpha  105.31116
_cell_angle_beta   90.00000
_cell_angle_gamma  110.44683
_cell_volume       347.31899
_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 0.68335 0.36669 0.28491 1.00000
  Nd2 Nd 0.65112 0.30224 0.77136 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.34888 0.69776 0.22864 1.00000
  Nd5 Nd 0.31665 0.63331 0.71509 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.83808 0.67616 0.09082 1.00000
  Sn2 Sn 0.83956 0.67913 0.65209 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.16044 0.32087 0.34791 1.00000
  Sn5 Sn 0.16192 0.32384 0.90918 1.00000
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