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NdZrSn

Alexandria ALEX

Alex-ID: agm070374113 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdZrSn
Alex-ID
agm070374113
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.97
ų
Cell a
9.1454
Å
Cell b
9.1454
Å
Cell c
9.1454
Å
α angle
152.21
°
β angle
152.21
°
γ angle
39.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZrSn
Nd
2.00 · 33.3%
Zr
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.5606
eV/atom
Corrected total energy
-38.0105
eV
Raw total energy
-38.0105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.3247
Total magnetisation
1.4165
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Nd4ZrSn3 NdZr2Sn Zr5Sn3

Computed at

2024-08-05 06:50:05.603492

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: agm070374113).

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 agm070374113
data_agm070374113
_cell_length_a     9.14541
_cell_length_b     9.14541
_cell_length_c     9.14541
_cell_angle_alpha  152.20859
_cell_angle_beta   152.20859
_cell_angle_gamma  39.70878
_cell_volume       165.97370
_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 0.32293 0.32293 0.00000 1.00000
  Nd2 Nd 0.67707 0.67707 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.87347 0.87347 0.00000 1.00000
  Sn2 Sn 0.12653 0.12653 0.00000 1.00000
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