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Ce2PrAu6

Alexandria ALEX

Alex-ID: agm003504367 · Space group: Immm (#71)

Basic Information

Formula
Ce2PrAu6
Alex-ID
agm003504367
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.03
ų
Cell a
3.7247
Å
Cell b
8.5983
Å
Cell c
8.5983
Å
α angle
53.98
°
β angle
77.49
°
γ angle
77.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrAu6
Ce
2.00 · 22.2%
Pr
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.6435
eV/atom
Corrected total energy
-42.1077
eV
Raw total energy
-42.1077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
15.0213
Total magnetisation
1.5876
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

CeAu2 PrAu2

Computed at

2022-02-23 18:48:39.857187

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: agm003504367).

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 agm003504367
data_agm003504367
_cell_length_a     3.72471
_cell_length_b     8.59825
_cell_length_c     8.59825
_cell_angle_alpha  53.97638
_cell_angle_beta   77.49077
_cell_angle_gamma  77.49077
_cell_volume       216.03102
_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
  Ce1 Ce 0.35862 0.14138 0.14138 1.00000
  Ce2 Ce 0.64138 0.85862 0.85862 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.17662 0.50866 0.13810 1.00000
  Au2 Au 0.82338 0.49134 0.86190 1.00000
  Au3 Au 0.82338 0.86190 0.49134 1.00000
  Au4 Au 0.00000 0.18189 0.81811 1.00000
  Au5 Au 0.00000 0.81811 0.18189 1.00000
  Au6 Au 0.17662 0.13810 0.50866 1.00000
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