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Sc3PdRu2

Alexandria ALEX

Alex-ID: agm017208863 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3PdRu2
Alex-ID
agm017208863
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
203.46
ų
Cell a
7.2724
Å
Cell b
7.2724
Å
Cell c
6.4145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3PdRu2
Sc
6.00 · 50.0%
Pd
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.7341
eV/atom
Corrected total energy
-94.2880
eV
Raw total energy
-94.2880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.1288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Sc3PdRu2

Computed at

2025-02-03 02:43:55

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: agm017208863).

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 agm017208863
data_agm017208863
_cell_length_a     7.27235
_cell_length_b     7.27235
_cell_length_c     6.41447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14872
_cell_volume       203.45729
_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 0.83681 0.16319 0.24043 1.00000
  Sc2 Sc 0.50000 0.50000 0.75545 1.00000
  Sc3 Sc 0.16319 0.83681 0.75957 1.00000
  Sc4 Sc 0.83681 0.16319 0.75957 1.00000
  Sc5 Sc 0.16319 0.83681 0.24043 1.00000
  Sc6 Sc 0.50000 0.50000 0.24455 1.00000
  Pd1 Pd 0.33316 0.66684 0.50000 1.00000
  Pd2 Pd 0.66684 0.33316 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.33272 0.66728 0.00000 1.00000
  Ru4 Ru 0.66728 0.33272 0.00000 1.00000
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