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Pr(CdAu2)4

Alexandria ALEX

Alex-ID: agm003671877 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(CdAu2)4
Alex-ID
agm003671877
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
268.15
ų
Cell a
5.7481
Å
Cell b
7.4101
Å
Cell c
7.4101
Å
α angle
81.35
°
β angle
67.18
°
γ angle
67.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(CdAu2)4
Pr
1.00 · 7.7%
Cd
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.2439
eV/atom
Corrected total energy
-37.8676
eV
Raw total energy
-37.8676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Pr(CdAu2)2 Cd2Au3 Pr14Au51

Computed at

2022-04-20 21:00:49.357537

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: agm003671877).

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 agm003671877
data_agm003671877
_cell_length_a     5.74812
_cell_length_b     7.41010
_cell_length_c     7.41010
_cell_angle_alpha  81.34797
_cell_angle_beta   67.17878
_cell_angle_gamma  67.17878
_cell_volume       268.14614
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.34113 0.65887 1.00000
  Au2 Au 1.00000 0.65887 0.34113 1.00000
  Au3 Au 0.34113 0.65887 0.65887 1.00000
  Au4 Au 0.65887 0.34113 0.34113 1.00000
  Au5 Au 0.50000 0.78892 0.21108 1.00000
  Au6 Au 0.50000 0.21108 0.78892 1.00000
  Au7 Au 0.28892 0.21108 0.21108 1.00000
  Au8 Au 0.71108 0.78892 0.78892 1.00000
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