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Nd2Zn5

Alexandria ALEX

Alex-ID: agm010111091 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Zn5
Alex-ID
agm010111091
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.08
ų
Cell a
8.4722
Å
Cell b
8.4722
Å
Cell c
8.4722
Å
α angle
31.23
°
β angle
31.23
°
γ angle
31.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Zn5
Nd
2.00 · 28.6%
Zn
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.3177
eV/atom
Corrected total energy
-18.1599
eV
Raw total energy
-18.1599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
3.7033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_23_spg12

Decomposition

NdZn3 NdZn2

Computed at

2025-04-19 23:03:56

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: agm010111091).

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 agm010111091
data_agm010111091
_cell_length_a     8.47215
_cell_length_b     8.47215
_cell_length_c     8.47215
_cell_angle_alpha  31.23157
_cell_angle_beta   31.23157
_cell_angle_gamma  31.23157
_cell_volume       145.08118
_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 0.42740 0.42740 0.42740 1.00000
  Nd2 Nd 0.57260 0.57260 0.57260 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.17388 0.17388 0.17388 1.00000
  Zn3 Zn 0.82612 0.82612 0.82612 1.00000
  Zn4 Zn 0.30175 0.30175 0.30175 1.00000
  Zn5 Zn 0.69825 0.69825 0.69825 1.00000
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