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Nd3Mg5Pd2

Alexandria ALEX

Alex-ID: agm003344871 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Nd3Mg5Pd2
Alex-ID
agm003344871
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
512.43
ų
Cell a
6.4430
Å
Cell b
9.4913
Å
Cell c
9.4913
Å
α angle
80.00
°
β angle
70.16
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Mg5Pd2
Nd
6.00 · 30.0%
Mg
10.00 · 50.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.2854
eV/atom
Corrected total energy
-71.0591
eV
Raw total energy
-71.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.0974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

NdMgPd NdMg3

Computed at

2022-02-02 10:01:33.016178

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: agm003344871).

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 agm003344871
data_agm003344871
_cell_length_a     6.44299
_cell_length_b     9.49130
_cell_length_c     9.49130
_cell_angle_alpha  80.00053
_cell_angle_beta   70.15877
_cell_angle_gamma  70.15873
_cell_volume       512.42843
_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 0.25000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75000 0.00000 0.00000 1.00000
  Nd3 Nd 0.34190 0.40186 0.91433 1.00000
  Nd4 Nd 0.65810 0.59814 0.08567 1.00000
  Nd5 Nd 0.84190 0.91433 0.40186 1.00000
  Nd6 Nd 0.15810 0.08567 0.59814 1.00000
  Mg1 Mg 0.25000 0.50000 0.50000 1.00000
  Mg2 Mg 0.75000 0.50000 0.50000 1.00000
  Mg3 Mg 0.51754 0.73246 0.73246 1.00000
  Mg4 Mg 0.98246 0.26754 0.26754 1.00000
  Mg5 Mg 0.48246 0.26754 0.26754 1.00000
  Mg6 Mg 0.01754 0.73246 0.73246 1.00000
  Mg7 Mg 0.08839 0.58638 0.23685 1.00000
  Mg8 Mg 0.91161 0.41362 0.76315 1.00000
  Mg9 Mg 0.58839 0.23685 0.58638 1.00000
  Mg10 Mg 0.41161 0.76315 0.41362 1.00000
  Pd1 Pd 0.15054 0.72297 0.97595 1.00000
  Pd2 Pd 0.84946 0.27703 0.02405 1.00000
  Pd3 Pd 0.65054 0.97595 0.72297 1.00000
  Pd4 Pd 0.34946 0.02405 0.27703 1.00000
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