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Zr7Pd4

Alexandria ALEX

Alex-ID: agm009900520 · Space group: Immm (#71)

Basic Information

Formula
Zr7Pd4
Alex-ID
agm009900520
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
229.25
ų
Cell a
8.9972
Å
Cell b
8.9972
Å
Cell c
8.9972
Å
α angle
158.62
°
β angle
119.70
°
γ angle
64.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Pd4
Zr
7.00 · 63.6%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.3524
eV/atom
Corrected total energy
-84.4847
eV
Raw total energy
-84.4847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
11.4795
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B7_244_spg1

Decomposition

ZrPd Zr2Pd

Computed at

2024-04-06 15:19:21

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: agm009900520).

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 agm009900520
data_agm009900520
_cell_length_a     8.99715
_cell_length_b     8.99715
_cell_length_c     8.99715
_cell_angle_alpha  158.61781
_cell_angle_beta   119.70226
_cell_angle_gamma  64.74408
_cell_volume       229.25348
_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 0.88116 0.38116 0.50000 1.00000
  Zr2 Zr 0.11884 0.61884 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.85648 0.15854 0.69793 1.00000
  Zr5 Zr 0.53939 0.84146 0.69793 1.00000
  Zr6 Zr 0.14352 0.84146 0.30207 1.00000
  Zr7 Zr 0.46061 0.15854 0.30207 1.00000
  Pd1 Pd 0.26402 0.26402 0.00000 1.00000
  Pd2 Pd 0.73598 0.73598 0.00000 1.00000
  Pd3 Pd 0.16239 0.00000 0.16239 1.00000
  Pd4 Pd 0.83761 0.00000 0.83761 1.00000
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