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Sc6Cd3Pd2Ru

Alexandria ALEX

Alex-ID: agm045228224 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sc6Cd3Pd2Ru
Alex-ID
agm045228224
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.44
ų
Cell a
7.8929
Å
Cell b
3.2786
Å
Cell c
10.1970
Å
α angle
90.00
°
β angle
115.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Cd3Pd2Ru
Sc
6.00 · 50.0%
Cd
3.00 · 25.0%
Pd
2.00 · 16.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5726
eV/atom
Corrected total energy
-67.2925
eV
Raw total energy
-67.2925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
5.2902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Sc6Cd3Pd2Ru

Computed at

2025-02-06 12:34:44

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: agm045228224).

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 agm045228224
data_agm045228224
_cell_length_a     7.89292
_cell_length_b     3.27864
_cell_length_c     10.19704
_cell_angle_alpha  90.00000
_cell_angle_beta   115.36793
_cell_angle_gamma  90.00000
_cell_volume       238.43533
_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
  Sc1 Sc 0.21398 0.00000 0.40998 1.00000
  Sc2 Sc 0.22713 0.00000 0.07830 1.00000
  Sc3 Sc 0.78602 0.00000 0.59002 1.00000
  Sc4 Sc 0.22168 0.00000 0.73306 1.00000
  Sc5 Sc 0.77832 0.00000 0.26694 1.00000
  Sc6 Sc 0.77287 0.00000 0.92170 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.49941 0.50000 0.66132 1.00000
  Cd3 Cd 0.50059 0.50000 0.33868 1.00000
  Pd1 Pd 0.99063 0.50000 0.16063 1.00000
  Pd2 Pd 0.00937 0.50000 0.83937 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
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