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Nd3(ZnSn2)2

Alexandria ALEX

Alex-ID: agm005604642 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(ZnSn2)2
Alex-ID
agm005604642
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.89
ų
Cell a
4.5544
Å
Cell b
6.3654
Å
Cell c
9.0119
Å
α angle
102.91
°
β angle
90.00
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(ZnSn2)2
Nd
3.00 · 33.3%
Zn
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.5715
eV/atom
Corrected total energy
-38.0288
eV
Raw total energy
-38.0288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

NdSn2 NdZnSn

Computed at

2023-06-29 07:43:07.577135

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: agm005604642).

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 agm005604642
data_agm005604642
_cell_length_a     4.55443
_cell_length_b     6.36541
_cell_length_c     9.01189
_cell_angle_alpha  102.90713
_cell_angle_beta   90.00002
_cell_angle_gamma  110.96198
_cell_volume       236.88858
_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 0.66013 0.32025 0.66708 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.33987 0.67975 0.33292 1.00000
  Zn1 Zn 0.56801 0.13602 0.24515 1.00000
  Zn2 Zn 0.43199 0.86398 0.75485 1.00000
  Sn1 Sn 0.72593 0.45187 0.08393 1.00000
  Sn2 Sn 0.27407 0.54813 0.91607 1.00000
  Sn3 Sn 0.92064 0.84129 0.60091 1.00000
  Sn4 Sn 0.07936 0.15871 0.39909 1.00000
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