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Pa(Cd3Ru)2

Alexandria ALEX

Alex-ID: agm097159656 · Space group: P1 (#1)

Basic Information

Formula
Pa(Cd3Ru)2
Alex-ID
agm097159656
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
206.07
ų
Cell a
4.3231
Å
Cell b
5.6719
Å
Cell c
8.4341
Å
α angle
87.56
°
β angle
86.23
°
γ angle
91.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(Cd3Ru)2
Pa
1.00 · 11.1%
Cd
6.00 · 66.7%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.0672
eV/atom
Corrected total energy
-34.1970
eV
Raw total energy
-34.1970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_652_spg12

Decomposition

PaCdRu2 Cd

Computed at

2025-04-07 06:07:53

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: agm097159656).

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 agm097159656
data_agm097159656
_cell_length_a     4.32314
_cell_length_b     5.67191
_cell_length_c     8.43409
_cell_angle_alpha  87.56153
_cell_angle_beta   86.22964
_cell_angle_gamma  91.65935
_cell_volume       206.06900
_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
  Pa1 Pa 0.43863 0.21731 0.26238 1.00000
  Cd1 Cd 0.45353 0.58043 0.92766 1.00000
  Cd2 Cd 0.45474 0.44815 0.60078 1.00000
  Cd3 Cd 0.95620 0.69571 0.39723 1.00000
  Cd4 Cd 0.93140 0.22151 0.79954 1.00000
  Cd5 Cd 0.94705 0.86117 0.06199 1.00000
  Cd6 Cd 0.43161 0.93306 0.63301 1.00000
  Ru1 Ru 0.90763 0.35371 0.12109 1.00000
  Ru2 Ru 0.97921 0.18896 0.44630 1.00000
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