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Zr4NiPd3

Alexandria ALEX

Alex-ID: agm017756009 · Space group: Pmm2 (#25)

Basic Information

Formula
Zr4NiPd3
Alex-ID
agm017756009
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
150.56
ų
Cell a
3.3733
Å
Cell b
4.3337
Å
Cell c
10.2990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4NiPd3
Zr
4.00 · 50.0%
Ni
1.00 · 12.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.5804
eV/atom
Corrected total energy
-60.1985
eV
Raw total energy
-60.1985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.3517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

ZrNi ZrPd

Computed at

2024-12-05 12:31:37

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: agm017756009).

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 agm017756009
data_agm017756009
_cell_length_a     3.37330
_cell_length_b     4.33370
_cell_length_c     10.29905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.56038
_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 0.00000 0.50000 0.34794 1.00000
  Zr2 Zr 0.50000 0.50000 0.86560 1.00000
  Zr3 Zr 0.50000 0.00000 0.13934 1.00000
  Zr4 Zr 0.00000 0.00000 0.64297 1.00000
  Ni1 Ni 0.00000 0.50000 0.08649 1.00000
  Pd1 Pd 0.50000 0.50000 0.58902 1.00000
  Pd2 Pd 0.50000 0.00000 0.41095 1.00000
  Pd3 Pd 0.00000 0.00000 0.91769 1.00000
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