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Ni4PdN

Alexandria ALEX

Alex-ID: agm005758965 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ni4PdN
Alex-ID
agm005758965
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
132.06
ų
Cell a
4.6332
Å
Cell b
5.1344
Å
Cell c
6.9632
Å
α angle
59.75
°
β angle
70.57
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4PdN
Ni
8.00 · 66.7%
Pd
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.0241
eV/atom
Corrected total energy
-72.8511
eV
Raw total energy
-72.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
14.1973
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC4_828_spg15

Decomposition

Ni3PdN Ni

Computed at

2023-08-05 02:52:49.642100

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: agm005758965).

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 agm005758965
data_agm005758965
_cell_length_a     4.63317
_cell_length_b     5.13444
_cell_length_c     6.96324
_cell_angle_alpha  59.75311
_cell_angle_beta   70.57285
_cell_angle_gamma  90.00917
_cell_volume       132.05860
_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
  Ni1 Ni 0.48845 0.74152 0.19569 1.00000
  Ni2 Ni 0.68388 0.75827 0.80430 1.00000
  Ni3 Ni 0.51155 0.25848 0.80431 1.00000
  Ni4 Ni 0.31612 0.24173 0.19570 1.00000
  Ni5 Ni 0.88154 0.74960 0.40411 1.00000
  Ni6 Ni 0.28572 0.75050 0.59572 1.00000
  Ni7 Ni 0.11846 0.25040 0.59589 1.00000
  Ni8 Ni 0.71428 0.24950 0.40428 1.00000
  Pd1 Pd 0.89634 0.24997 0.00008 1.00000
  Pd2 Pd 0.10366 0.75003 0.99992 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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