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ZrPd6Au5

Alexandria ALEX

Alex-ID: agm006105697 · Space group: Cmmm (#65)

Basic Information

Formula
ZrPd6Au5
Alex-ID
agm006105697
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.95
ų
Cell a
4.1560
Å
Cell b
7.8714
Å
Cell c
6.5136
Å
α angle
90.00
°
β angle
71.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPd6Au5
Au
5.00 · 41.7%
Pd
6.00 · 50.0%
Zr
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3456
eV/atom
Corrected total energy
-60.2388
eV
Raw total energy
-60.2388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

ZrPd6Au5

Computed at

2023-09-13 10:16:03.975392

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: agm006105697).

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 agm006105697
data_agm006105697
_cell_length_a     4.15600
_cell_length_b     7.87138
_cell_length_c     6.51364
_cell_angle_alpha  89.99998
_cell_angle_beta   71.39615
_cell_angle_gamma  89.99995
_cell_volume       201.94988
_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
  Au1 Au 0.66514 0.50000 0.66972 1.00000
  Au2 Au 0.33294 0.00000 0.33411 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.66706 0.00000 0.66589 1.00000
  Au5 Au 0.33486 0.50000 0.33028 1.00000
  Pd1 Pd 0.83512 0.75232 0.32976 1.00000
  Pd2 Pd 0.83512 0.24768 0.32976 1.00000
  Pd3 Pd 0.50000 0.24323 1.00000 1.00000
  Pd4 Pd 0.50000 0.75677 0.00000 1.00000
  Pd5 Pd 0.16488 0.75232 0.67024 1.00000
  Pd6 Pd 0.16488 0.24768 0.67024 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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