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Nd2ZnSn2

Alexandria ALEX

Alex-ID: agm003403103 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2ZnSn2
Alex-ID
agm003403103
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
289.47
ų
Cell a
4.6502
Å
Cell b
7.3509
Å
Cell c
8.7816
Å
α angle
90.00
°
β angle
105.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZnSn2
Nd
4.00 · 40.0%
Zn
2.00 · 20.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.5736
eV/atom
Corrected total energy
-43.3938
eV
Raw total energy
-43.3938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1069
eV
DOS at Fermi level
1.5855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1227_spg36

Decomposition

NdZnSn NdSn

Computed at

2022-02-12 03:54:10.282801

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: agm003403103).

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 agm003403103
data_agm003403103
_cell_length_a     4.65021
_cell_length_b     7.35095
_cell_length_c     8.78159
_cell_angle_alpha  90.00000
_cell_angle_beta   105.35330
_cell_angle_gamma  90.00000
_cell_volume       289.47170
_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 0.98223 0.72762 0.96446 1.00000
  Nd2 Nd 0.79153 0.41723 0.58307 1.00000
  Nd3 Nd 0.20847 0.91723 0.41693 1.00000
  Nd4 Nd 0.01777 0.22762 0.03554 1.00000
  Zn1 Zn 0.40882 0.06089 0.81765 1.00000
  Zn2 Zn 0.59118 0.56089 0.18235 1.00000
  Sn1 Sn 0.42644 0.45033 0.85287 1.00000
  Sn2 Sn 0.83133 0.97828 0.66265 1.00000
  Sn3 Sn 0.16867 0.47828 0.33735 1.00000
  Sn4 Sn 0.57356 0.95033 0.14713 1.00000
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