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Nd5ZnSn2

Alexandria ALEX

Alex-ID: agm003469874 · Space group: Cmcm (#63)

Basic Information

Formula
Nd5ZnSn2
Alex-ID
agm003469874
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
491.25
ų
Cell a
5.8390
Å
Cell b
5.6703
Å
Cell c
17.3077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5ZnSn2
Nd
10.00 · 62.5%
Zn
2.00 · 12.5%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-71.6323
eV
Raw total energy
-71.6323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_410_spg63

Decomposition

Nd4Zn3 Nd2Zn Nd5Sn3

Computed at

2022-02-23 08:03:42.232845

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: agm003469874).

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 agm003469874
data_agm003469874
_cell_length_a     5.83904
_cell_length_b     5.67034
_cell_length_c     17.30771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.98912
_cell_volume       491.25314
_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 0.91040 0.82080 0.89407 1.00000
  Nd2 Nd 0.91040 0.82080 0.60593 1.00000
  Nd3 Nd 0.41984 0.83967 0.41010 1.00000
  Nd4 Nd 0.41984 0.83967 0.08990 1.00000
  Nd5 Nd 0.72915 0.45831 0.25000 1.00000
  Nd6 Nd 0.27085 0.54169 0.75000 1.00000
  Nd7 Nd 0.58016 0.16033 0.58990 1.00000
  Nd8 Nd 0.58016 0.16033 0.91010 1.00000
  Nd9 Nd 0.08960 0.17920 0.10593 1.00000
  Nd10 Nd 0.08960 0.17920 0.39407 1.00000
  Zn1 Zn 0.67002 0.34003 0.75000 1.00000
  Zn2 Zn 0.32998 0.65997 0.25000 1.00000
  Sn1 Sn 0.75876 0.51751 0.43157 1.00000
  Sn2 Sn 0.75876 0.51751 0.06843 1.00000
  Sn3 Sn 0.24124 0.48249 0.56843 1.00000
  Sn4 Sn 0.24124 0.48249 0.93157 1.00000
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