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Nd3(ZnSn)4

Alexandria ALEX

Alex-ID: agm005707936 · Space group: Immm (#71)

Basic Information

Formula
Nd3(ZnSn)4
Alex-ID
agm005707936
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.95
ų
Cell a
4.5516
Å
Cell b
4.3046
Å
Cell c
13.9291
Å
α angle
98.90
°
β angle
99.36
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(ZnSn)4
Nd
3.00 · 27.3%
Zn
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.4568
eV/atom
Corrected total energy
-40.4656
eV
Raw total energy
-40.4656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Nd2Zn17 NdZnSn Nd3Sn7

Computed at

2023-07-02 02:33:47.184271

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: agm005707936).

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 agm005707936
data_agm005707936
_cell_length_a     4.55157
_cell_length_b     4.30463
_cell_length_c     13.92909
_cell_angle_alpha  98.89800
_cell_angle_beta   99.35883
_cell_angle_gamma  89.98017
_cell_volume       265.95057
_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 0.35442 0.85435 0.70886 1.00000
  Nd2 Nd 0.64558 0.14565 0.29114 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25358 0.25316 0.50539 1.00000
  Zn2 Zn 0.09534 0.59641 0.19092 1.00000
  Zn3 Zn 0.90466 0.40359 0.80908 1.00000
  Zn4 Zn 0.74642 0.74684 0.49461 1.00000
  Sn1 Sn 0.80975 0.30875 0.61813 1.00000
  Sn2 Sn 0.44851 0.44800 0.89689 1.00000
  Sn3 Sn 0.55149 0.55200 0.10311 1.00000
  Sn4 Sn 0.19025 0.69125 0.38187 1.00000
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