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Nd3(MgZn)4

Alexandria ALEX

Alex-ID: agm005707346 · Space group: Immm (#71)

Basic Information

Formula
Nd3(MgZn)4
Alex-ID
agm005707346
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.20
ų
Cell a
4.1944
Å
Cell b
8.0765
Å
Cell c
8.9277
Å
α angle
116.89
°
β angle
103.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(MgZn)4
Nd
3.00 · 27.3%
Mg
4.00 · 36.4%
Zn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.2045
eV/atom
Corrected total energy
-28.0578
eV
Raw total energy
-28.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4134
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NdMgZn2 NdMg NdMg3

Computed at

2023-06-29 21:17:56.595688

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: agm005707346).

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 agm005707346
data_agm005707346
_cell_length_a     4.19436
_cell_length_b     8.07649
_cell_length_c     8.92774
_cell_angle_alpha  116.89296
_cell_angle_beta   103.58609
_cell_angle_gamma  90.00000
_cell_volume       260.20219
_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 0.11494 0.11494 0.22988 1.00000
  Nd2 Nd 0.88506 0.88506 0.77012 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32720 0.13718 0.65439 1.00000
  Mg2 Mg 0.67280 0.48279 0.34561 1.00000
  Mg3 Mg 0.67280 0.86282 0.34561 1.00000
  Mg4 Mg 0.32720 0.51721 0.65439 1.00000
  Zn1 Zn 0.23212 0.73212 0.46424 1.00000
  Zn2 Zn 0.76788 0.26788 0.53576 1.00000
  Zn3 Zn 0.50000 0.80410 0.00000 1.00000
  Zn4 Zn 0.50000 0.19590 1.00000 1.00000
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