Navigation

HEAS Data Platform · Materials Science Database

Zr6PdN4

Alexandria ALEX

Alex-ID: agm006087166 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zr6PdN4
Alex-ID
agm006087166
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
321.96
ų
Cell a
3.3234
Å
Cell b
5.8206
Å
Cell c
17.3662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6PdN4
Zr
12.00 · 54.5%
Pd
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.5161
eV/atom
Corrected total energy
-209.9374
eV
Raw total energy
-209.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.4320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_215_spg63

Decomposition

Zr6N5 Zr3PdN ZrPd3

Computed at

2023-10-07 04:10:31

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: agm006087166).

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 agm006087166
data_agm006087166
_cell_length_a     3.32342
_cell_length_b     5.82059
_cell_length_c     17.36624
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.58803
_cell_volume       321.95585
_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
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.03629 0.07258 0.35077 1.00000
  Zr4 Zr 0.96371 0.92742 0.64923 1.00000
  Zr5 Zr 0.96371 0.92742 0.85077 1.00000
  Zr6 Zr 0.03629 0.07258 0.14923 1.00000
  Zr7 Zr 0.77660 0.55320 0.42183 1.00000
  Zr8 Zr 0.22340 0.44680 0.57817 1.00000
  Zr9 Zr 0.22340 0.44680 0.92183 1.00000
  Zr10 Zr 0.77660 0.55320 0.07817 1.00000
  Zr11 Zr 0.34968 0.69936 0.25000 1.00000
  Zr12 Zr 0.65032 0.30064 0.75000 1.00000
  Pd1 Pd 0.65956 0.31912 0.25000 1.00000
  Pd2 Pd 0.34044 0.68088 0.75000 1.00000
  N1 N 0.86238 0.72476 0.53920 1.00000
  N2 N 0.40532 0.81065 0.12097 1.00000
  N3 N 0.13762 0.27524 0.46080 1.00000
  N4 N 0.59468 0.18935 0.87903 1.00000
  N5 N 0.86238 0.72476 0.96080 1.00000
  N6 N 0.13762 0.27524 0.03920 1.00000
  N7 N 0.59468 0.18935 0.62097 1.00000
  N8 N 0.40532 0.81065 0.37903 1.00000
Get direct link