Navigation

HEAS Data Platform · Materials Science Database

Nd4Zn3In

Alexandria ALEX

Alex-ID: agm014309367 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4Zn3In
Alex-ID
agm014309367
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
209.62
ų
Cell a
8.4101
Å
Cell b
8.4101
Å
Cell c
8.4101
Å
α angle
143.46
°
β angle
143.46
°
γ angle
52.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Zn3In
Nd
4.00 · 50.0%
Zn
3.00 · 37.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.3363
eV/atom
Corrected total energy
-28.3842
eV
Raw total energy
-28.3842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7398
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Nd3ZnIn2 NdZn

Computed at

2025-07-01 15:01:48

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: agm014309367).

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 agm014309367
data_agm014309367
_cell_length_a     8.41010
_cell_length_b     8.41010
_cell_length_c     8.41010
_cell_angle_alpha  143.45854
_cell_angle_beta   143.45854
_cell_angle_gamma  52.63774
_cell_volume       209.61951
_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 0.36903 0.86903 0.50000 1.00000
  Nd2 Nd 0.63097 0.13097 0.50000 1.00000
  Nd3 Nd 0.13097 0.63097 0.50000 1.00000
  Nd4 Nd 0.86903 0.36903 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.24989 0.24989 0.00000 1.00000
  Zn3 Zn 0.75011 0.75011 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link