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Zr6Pd3N

Alexandria ALEX

Alex-ID: agm003580735 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Zr6Pd3N
Alex-ID
agm003580735
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
385.76
ų
Cell a
5.8634
Å
Cell b
7.3441
Å
Cell c
9.0125
Å
α angle
90.00
°
β angle
83.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Pd3N
Zr
12.00 · 60.0%
Pd
6.00 · 30.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.6834
eV/atom
Corrected total energy
-163.3077
eV
Raw total energy
-163.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

Zr4Pd2N Zr2Pd

Computed at

2022-03-30 12:05:56.874290

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: agm003580735).

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 agm003580735
data_agm003580735
_cell_length_a     5.86335
_cell_length_b     7.34412
_cell_length_c     9.01249
_cell_angle_alpha  90.00000
_cell_angle_beta   83.71843
_cell_angle_gamma  90.00000
_cell_volume       385.75868
_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 0.67053 0.14469 0.95461 1.00000
  Zr2 Zr 0.63134 0.22751 0.56774 1.00000
  Zr3 Zr 0.66531 0.44802 0.26372 1.00000
  Zr4 Zr 0.33469 0.55198 0.73628 1.00000
  Zr5 Zr 0.36866 0.77249 0.43226 1.00000
  Zr6 Zr 0.32947 0.85531 0.04539 1.00000
  Zr7 Zr 0.17053 0.35531 0.45461 1.00000
  Zr8 Zr 0.13134 0.27249 0.06774 1.00000
  Zr9 Zr 0.16531 0.05198 0.76372 1.00000
  Zr10 Zr 0.83469 0.94802 0.23628 1.00000
  Zr11 Zr 0.86866 0.72751 0.93226 1.00000
  Zr12 Zr 0.82947 0.64469 0.54539 1.00000
  Pd1 Pd 0.60125 0.89812 0.72251 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.39875 0.10188 0.27749 1.00000
  Pd4 Pd 0.10125 0.60188 0.22251 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.89875 0.39812 0.77749 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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