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Nd4Mo3PdN8

Alexandria ALEX

Alex-ID: agm061723980 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Mo3PdN8
Alex-ID
agm061723980
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.35
ų
Cell a
6.5864
Å
Cell b
6.5864
Å
Cell c
6.5864
Å
α angle
61.84
°
β angle
61.84
°
γ angle
61.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Mo3PdN8
Nd
4.00 · 25.0%
Mo
3.00 · 18.8%
Pd
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3776
eV/atom
Formation energy
-0.7391
eV/atom
Corrected total energy
-132.2206
eV
Raw total energy
-132.2206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
6.9671
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd3(MoN3)2 NdMoN3 NdMoN2 NdPd3

Computed at

2024-10-15 13:12:38.554665

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: agm061723980).

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 agm061723980
data_agm061723980
_cell_length_a     6.58641
_cell_length_b     6.58641
_cell_length_c     6.58641
_cell_angle_alpha  61.83704
_cell_angle_beta   61.83704
_cell_angle_gamma  61.83704
_cell_volume       210.34903
_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 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.24191 0.24191 0.72276 1.00000
  N2 N 0.24191 0.72276 0.24191 1.00000
  N3 N 0.26195 0.26195 0.26195 1.00000
  N4 N 0.72276 0.24191 0.24191 1.00000
  N5 N 0.27724 0.75809 0.75809 1.00000
  N6 N 0.73805 0.73805 0.73805 1.00000
  N7 N 0.75809 0.27724 0.75809 1.00000
  N8 N 0.75809 0.75809 0.27724 1.00000
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