Navigation

HEAS Data Platform · Materials Science Database

Nd4Zn3Ga

Alexandria ALEX

Alex-ID: agm017248469 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4Zn3Ga
Alex-ID
agm017248469
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.96
ų
Cell a
8.2707
Å
Cell b
8.2707
Å
Cell c
8.2707
Å
α angle
143.29
°
β angle
143.29
°
γ angle
52.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Zn3Ga
Nd
4.00 · 50.0%
Zn
3.00 · 37.5%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.3673
eV/atom
Corrected total energy
-28.8919
eV
Raw total energy
-28.8919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8535
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

NdZn NdGa

Computed at

2024-12-20 18:46:00

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: agm017248469).

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 agm017248469
data_agm017248469
_cell_length_a     8.27074
_cell_length_b     8.27074
_cell_length_c     8.27074
_cell_angle_alpha  143.28720
_cell_angle_beta   143.28720
_cell_angle_gamma  52.89453
_cell_volume       200.95688
_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 0.37539 0.87539 0.50000 1.00000
  Nd2 Nd 0.62461 0.12461 0.50000 1.00000
  Nd3 Nd 0.12461 0.62461 0.50000 1.00000
  Nd4 Nd 0.87539 0.37539 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25037 0.25037 0.00000 1.00000
  Zn3 Zn 0.74963 0.74963 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Get direct link