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Nd3(MgPd)4

Alexandria ALEX

Alex-ID: agm003379321 · Space group: Immm (#71)

Basic Information

Formula
Nd3(MgPd)4
Alex-ID
agm003379321
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.55
ų
Cell a
4.1350
Å
Cell b
8.0416
Å
Cell c
8.6843
Å
α angle
117.58
°
β angle
103.77
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.6289
eV/atom
Corrected total energy
-48.3846
eV
Raw total energy
-48.3846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

NdMgPd MgPd

Computed at

2022-02-09 04:28:52.012197

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: agm003379321).

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 agm003379321
data_agm003379321
_cell_length_a     4.13504
_cell_length_b     8.04159
_cell_length_c     8.68428
_cell_angle_alpha  117.58068
_cell_angle_beta   103.77302
_cell_angle_gamma  90.00000
_cell_volume       246.55009
_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 0.11788 0.11788 0.23576 1.00000
  Nd2 Nd 0.88212 0.88212 0.76424 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32615 0.13431 0.65231 1.00000
  Mg2 Mg 0.67385 0.48200 0.34769 1.00000
  Mg3 Mg 0.67385 0.86569 0.34769 1.00000
  Mg4 Mg 0.32615 0.51800 0.65231 1.00000
  Pd1 Pd 0.22724 0.72724 0.45448 1.00000
  Pd2 Pd 0.77276 0.27276 0.54552 1.00000
  Pd3 Pd 0.50000 0.80684 0.00000 1.00000
  Pd4 Pd 0.50000 0.19316 1.00000 1.00000
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