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Pr4CdRu2

Alexandria ALEX

Alex-ID: agm003458097 · Space group: P1 (#1)

Basic Information

Formula
Pr4CdRu2
Alex-ID
agm003458097
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
388.43
ų
Cell a
8.9292
Å
Cell b
8.8338
Å
Cell c
7.4771
Å
α angle
126.01
°
β angle
100.94
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4CdRu2
Pr
8.00 · 57.1%
Cd
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.1618
eV/atom
Corrected total energy
-79.4879
eV
Raw total energy
-79.4879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
10.5115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1166_spg1

Decomposition

Pr11Cd9Ru4 Pr7Ru3 PrRu2

Computed at

2022-02-19 07:44:24.065164

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: agm003458097).

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 agm003458097
data_agm003458097
_cell_length_a     8.92920
_cell_length_b     8.83379
_cell_length_c     7.47705
_cell_angle_alpha  126.00915
_cell_angle_beta   100.93756
_cell_angle_gamma  109.41119
_cell_volume       388.42976
_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 0.75053 0.16941 0.14525 1.00000
  Pr2 Pr 0.49495 0.74939 0.42843 1.00000
  Pr3 Pr 0.85126 0.69680 0.80580 1.00000
  Pr4 Pr 0.98258 0.30565 0.77177 1.00000
  Pr5 Pr 0.35265 0.99321 0.20843 1.00000
  Pr6 Pr 0.33936 0.12414 0.77899 1.00000
  Pr7 Pr 0.42214 0.51478 0.74256 1.00000
  Pr8 Pr 0.83012 0.65886 0.25531 1.00000
  Cd1 Cd 0.15041 0.63094 0.57786 1.00000
  Cd2 Cd 0.14680 0.23365 0.13816 1.00000
  Ru1 Ru 0.64331 0.26880 0.69422 1.00000
  Ru2 Ru 0.68660 0.92340 0.26403 1.00000
  Ru3 Ru 0.53993 0.40369 0.32142 1.00000
  Ru4 Ru 0.05936 0.07728 0.36776 1.00000
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