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Sc8Zn4Pd3Ru

Alexandria ALEX

Alex-ID: agm055384530 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc8Zn4Pd3Ru
Alex-ID
agm055384530
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
291.89
ų
Cell a
6.6414
Å
Cell b
6.6414
Å
Cell c
6.6177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Zn4Pd3Ru
Sc
8.00 · 50.0%
Zn
4.00 · 25.0%
Pd
3.00 · 18.8%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.6098
eV/atom
Corrected total energy
-90.3760
eV
Raw total energy
-90.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.2183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Sc4Zn3Pd Sc2PdRu Sc4Pd3Ru

Computed at

2025-02-26 02:44:20

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: agm055384530).

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 agm055384530
data_agm055384530
_cell_length_a     6.64137
_cell_length_b     6.64137
_cell_length_c     6.61770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.89200
_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 0.75475 0.24525 0.74332 1.00000
  Sc2 Sc 0.24525 0.24525 0.74332 1.00000
  Sc3 Sc 0.24525 0.24525 0.25668 1.00000
  Sc4 Sc 0.24525 0.75475 0.74332 1.00000
  Sc5 Sc 0.75475 0.24525 0.25668 1.00000
  Sc6 Sc 0.75475 0.75475 0.74332 1.00000
  Sc7 Sc 0.75475 0.75475 0.25668 1.00000
  Sc8 Sc 0.24525 0.75475 0.25668 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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