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CrPd3Au4

Alexandria ALEX

Alex-ID: agm064044463 · Space group: Immm (#71)

Basic Information

Formula
CrPd3Au4
Alex-ID
agm064044463
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
132.47
ų
Cell a
8.5999
Å
Cell b
8.5999
Å
Cell c
8.5999
Å
α angle
152.51
°
β angle
153.13
°
γ angle
38.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPd3Au4
Cr
1.00 · 12.5%
Pd
3.00 · 37.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.0700
eV/atom
Corrected total energy
-38.8717
eV
Raw total energy
-38.8717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.6713
Total magnetisation
3.9388
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

PdAu2 CrPd2Au Cr

Computed at

2025-01-04 03:50:59

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: agm064044463).

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 agm064044463
data_agm064044463
_cell_length_a     8.59992
_cell_length_b     8.59992
_cell_length_c     8.59992
_cell_angle_alpha  152.50584
_cell_angle_beta   153.13369
_cell_angle_gamma  38.81981
_cell_volume       132.46893
_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
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.11980 0.11980 0.00000 1.00000
  Pd3 Pd 0.88020 0.88020 0.00000 1.00000
  Au1 Au 0.24902 0.74902 0.50000 1.00000
  Au2 Au 0.75098 0.25098 0.50000 1.00000
  Au3 Au 0.62002 0.62002 0.00000 1.00000
  Au4 Au 0.37998 0.37998 0.00000 1.00000
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