Navigation

HEAS Data Platform · Materials Science Database

Nd4MgZn3

Alexandria ALEX

Alex-ID: agm031007184 · Space group: R-3m (#166)

Basic Information

Formula
Nd4MgZn3
Alex-ID
agm031007184
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.26
ų
Cell a
9.1332
Å
Cell b
9.1332
Å
Cell c
9.1332
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4MgZn3
Nd
4.00 · 50.0%
Mg
1.00 · 12.5%
Zn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.2459
eV/atom
Corrected total energy
-26.4858
eV
Raw total energy
-26.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.8662
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

Nd5MgZn4 Nd3MgZn2

Computed at

2024-11-07 22:30:11.312614

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: agm031007184).

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 agm031007184
data_agm031007184
_cell_length_a     9.13321
_cell_length_b     9.13321
_cell_length_c     9.13321
_cell_angle_alpha  33.54941
_cell_angle_beta   33.54941
_cell_angle_gamma  33.54941
_cell_volume       207.26114
_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 0.37971 0.37971 0.37971 1.00000
  Nd2 Nd 0.87062 0.87062 0.87062 1.00000
  Nd3 Nd 0.12938 0.12938 0.12938 1.00000
  Nd4 Nd 0.62029 0.62029 0.62029 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.74434 0.74434 0.74434 1.00000
  Zn3 Zn 0.25566 0.25566 0.25566 1.00000
Get direct link