Navigation

HEAS Data Platform · Materials Science Database

NdZnNi

Alexandria ALEX

Alex-ID: agm070463255 · Space group: Immm (#71)

Basic Information

Formula
NdZnNi
Alex-ID
agm070463255
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.86
ų
Cell a
5.7255
Å
Cell b
5.7255
Å
Cell c
5.7255
Å
α angle
136.01
°
β angle
97.79
°
γ angle
98.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZnNi
Nd
2.00 · 33.3%
Zn
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-25.6322
eV
Raw total energy
-25.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
3.4276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_467_spg2

Decomposition

NdZnNi

Computed at

2025-04-15 20:36:08

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: agm070463255).

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 agm070463255
data_agm070463255
_cell_length_a     5.72549
_cell_length_b     5.72549
_cell_length_c     5.72549
_cell_angle_alpha  136.01074
_cell_angle_beta   97.78772
_cell_angle_gamma  98.33883
_cell_volume       120.86473
_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 0.25373 0.50000 0.75373 1.00000
  Nd2 Nd 0.74627 0.50000 0.24627 1.00000
  Zn1 Zn 0.17232 0.17232 0.00000 1.00000
  Zn2 Zn 0.82768 0.82768 0.00000 1.00000
  Ni1 Ni 0.33737 0.83737 0.50000 1.00000
  Ni2 Ni 0.66263 0.16263 0.50000 1.00000
Get direct link