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Nd2Zn3

Alexandria ALEX

Alex-ID: agm002246271 · Space group: Immm (#71)

Basic Information

Formula
Nd2Zn3
Alex-ID
agm002246271
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.72
ų
Cell a
4.2608
Å
Cell b
5.8882
Å
Cell c
5.8882
Å
α angle
59.39
°
β angle
68.91
°
γ angle
68.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn3
Zn
3.00 · 60.0%
Nd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.2641
eV/atom
Corrected total energy
-14.6999
eV
Raw total energy
-14.6999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
6.2161
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3_36_spg71

Decomposition

NdZn NdZn2

Computed at

2023-03-27 06:41:08.471108

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: agm002246271).

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 agm002246271
data_agm002246271
_cell_length_a     4.26076
_cell_length_b     5.88821
_cell_length_c     5.88821
_cell_angle_alpha  59.38647
_cell_angle_beta   68.91465
_cell_angle_gamma  68.91464
_cell_volume       115.72046
_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
  Zn1 Zn 0.50000 0.25266 0.74735 1.00000
  Zn2 Zn 0.50000 0.74734 0.25265 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.80490 0.69765 0.69765 1.00000
  Nd2 Nd 0.19510 0.30235 0.30235 1.00000
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