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ZrPdAu4

Alexandria ALEX

Alex-ID: agm005752934 · Space group: C2/m (#12)

Basic Information

Formula
ZrPdAu4
Alex-ID
agm005752934
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.44
ų
Cell a
5.0984
Å
Cell b
5.0985
Å
Cell c
5.1347
Å
α angle
78.89
°
β angle
78.89
°
γ angle
119.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPdAu4
Zr
1.00 · 16.7%
Pd
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.3717
eV/atom
Corrected total energy
-29.0809
eV
Raw total energy
-29.0809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
2.4243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

ZrPd3Au4 ZrAu4

Computed at

2023-08-05 05:05:12.029153

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: agm005752934).

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 agm005752934
data_agm005752934
_cell_length_a     5.09838
_cell_length_b     5.09855
_cell_length_c     5.13467
_cell_angle_alpha  78.88900
_cell_angle_beta   78.88910
_cell_angle_gamma  119.42138
_cell_volume       107.43778
_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 0.49815 0.00274 0.00129 1.00000
  Pd1 Pd 0.99813 0.50269 0.50130 1.00000
  Au1 Au 0.33368 0.16710 0.50130 1.00000
  Au2 Au 0.66258 0.83830 0.50129 1.00000
  Au3 Au 0.83284 0.66800 0.00134 1.00000
  Au4 Au 0.16345 0.33745 0.00127 1.00000
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