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Pr6CdAu8

Alexandria ALEX

Alex-ID: agm072581997 · Space group: R-3 (#148)

Basic Information

Formula
Pr6CdAu8
Alex-ID
agm072581997
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
409.46
ų
Cell a
7.8960
Å
Cell b
7.8960
Å
Cell c
7.8960
Å
α angle
68.34
°
β angle
68.34
°
γ angle
68.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6CdAu8
Pr
6.00 · 40.0%
Cd
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.6135
eV/atom
Corrected total energy
-65.0491
eV
Raw total energy
-65.0491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
14.2219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_342_spg2

Decomposition

Pr3(CdAu2)2 PrAu2 PrAu

Computed at

2024-10-05 14:56:07.906637

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: agm072581997).

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 agm072581997
data_agm072581997
_cell_length_a     7.89604
_cell_length_b     7.89604
_cell_length_c     7.89604
_cell_angle_alpha  68.33565
_cell_angle_beta   68.33565
_cell_angle_gamma  68.33565
_cell_volume       409.45668
_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
  Pr1 Pr 0.86590 0.59443 0.32172 1.00000
  Pr2 Pr 0.59443 0.32172 0.86590 1.00000
  Pr3 Pr 0.32172 0.86590 0.59443 1.00000
  Pr4 Pr 0.13410 0.40557 0.67828 1.00000
  Pr5 Pr 0.40557 0.67828 0.13410 1.00000
  Pr6 Pr 0.67828 0.13410 0.40557 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.71067 0.71067 0.71067 1.00000
  Au2 Au 0.28933 0.28933 0.28933 1.00000
  Au3 Au 0.17644 0.57483 0.95017 1.00000
  Au4 Au 0.57483 0.95017 0.17644 1.00000
  Au5 Au 0.95017 0.17644 0.57483 1.00000
  Au6 Au 0.82356 0.42517 0.04983 1.00000
  Au7 Au 0.42517 0.04983 0.82356 1.00000
  Au8 Au 0.04983 0.82356 0.42517 1.00000
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