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NdMoPdN4

Alexandria ALEX

Alex-ID: agm063393875 · Space group: Cmcm (#63)

Basic Information

Formula
NdMoPdN4
Alex-ID
agm063393875
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
185.39
ų
Cell a
6.6250
Å
Cell b
6.6250
Å
Cell c
5.4400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMoPdN4
Nd
2.00 · 14.3%
Mo
2.00 · 14.3%
Pd
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.6199
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-107.2051
eV
Raw total energy
-107.2051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1077_spg15

Decomposition

NdMoN3 N2 Pd

Computed at

2024-10-22 12:10:23.591394

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: agm063393875).

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 agm063393875
data_agm063393875
_cell_length_a     6.62495
_cell_length_b     6.62495
_cell_length_c     5.43999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.06165
_cell_volume       185.39043
_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 0.10543 0.89457 0.25000 1.00000
  Nd2 Nd 0.89457 0.10543 0.75000 1.00000
  Mo1 Mo 0.27256 0.72744 0.75000 1.00000
  Mo2 Mo 0.72744 0.27256 0.25000 1.00000
  Pd1 Pd 0.60175 0.39825 0.75000 1.00000
  Pd2 Pd 0.39825 0.60175 0.25000 1.00000
  N1 N 0.90840 0.09160 0.25000 1.00000
  N2 N 0.43262 0.56738 0.75000 1.00000
  N3 N 0.09160 0.90840 0.75000 1.00000
  N4 N 0.56738 0.43262 0.25000 1.00000
  N5 N 0.00000 0.50000 0.00000 1.00000
  N6 N 0.50000 0.00000 0.50000 1.00000
  N7 N 0.00000 0.50000 0.50000 1.00000
  N8 N 0.50000 0.00000 0.00000 1.00000
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