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Nd3Mg2Pd7

Alexandria ALEX

Alex-ID: agm026100007 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Mg2Pd7
Alex-ID
agm026100007
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.50
ų
Cell a
9.2207
Å
Cell b
9.2207
Å
Cell c
9.2207
Å
α angle
35.52
°
β angle
35.52
°
γ angle
35.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Mg2Pd7
Nd
3.00 · 25.0%
Mg
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.7008
eV/atom
Corrected total energy
-62.2652
eV
Raw total energy
-62.2652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

Nd6Mg4Pd13 NdPd3 MgPd

Computed at

2025-05-17 00:09:30

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: agm026100007).

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 agm026100007
data_agm026100007
_cell_length_a     9.22073
_cell_length_b     9.22073
_cell_length_c     9.22073
_cell_angle_alpha  35.52084
_cell_angle_beta   35.52084
_cell_angle_gamma  35.52084
_cell_volume       236.49887
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.13900 0.13900 0.13900 1.00000
  Nd3 Nd 0.86100 0.86100 0.86100 1.00000
  Mg1 Mg 0.33383 0.33383 0.33383 1.00000
  Mg2 Mg 0.66617 0.66617 0.66617 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.07942 0.58357 0.58357 1.00000
  Pd3 Pd 0.58357 0.58357 0.07942 1.00000
  Pd4 Pd 0.58357 0.07942 0.58357 1.00000
  Pd5 Pd 0.92058 0.41643 0.41643 1.00000
  Pd6 Pd 0.41643 0.92058 0.41643 1.00000
  Pd7 Pd 0.41643 0.41643 0.92058 1.00000
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