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Sc9Cd5Pd4

Alexandria ALEX

Alex-ID: agm008570997 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc9Cd5Pd4
Alex-ID
agm008570997
Elements
3
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
373.75
ų
Cell a
10.3518
Å
Cell b
10.3518
Å
Cell c
3.4878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc9Cd5Pd4
Sc
9.00 · 50.0%
Cd
5.00 · 27.8%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5630
eV/atom
Corrected total energy
-92.5074
eV
Raw total energy
-92.5074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6955
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A4B5C9_7_spg123

Decomposition

Sc9Cd5Pd4

Computed at

2024-10-26 02:47:04.916721

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: agm008570997).

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 agm008570997
data_agm008570997
_cell_length_a     10.35178
_cell_length_b     10.35178
_cell_length_c     3.48784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.75492
_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 0.33136 0.33136 0.50000 1.00000
  Sc2 Sc 0.66864 0.66864 0.50000 1.00000
  Sc3 Sc 0.66864 0.33136 0.50000 1.00000
  Sc4 Sc 0.33136 0.66864 0.50000 1.00000
  Sc5 Sc 0.29031 0.00000 0.50000 1.00000
  Sc6 Sc 0.70969 0.00000 0.50000 1.00000
  Sc7 Sc 0.00000 0.29031 0.50000 1.00000
  Sc8 Sc 0.00000 0.70969 0.50000 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.14938 0.50000 0.00000 1.00000
  Cd2 Cd 0.85062 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.14938 0.00000 1.00000
  Cd4 Cd 0.50000 0.85062 0.00000 1.00000
  Cd5 Cd 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.19206 0.19206 0.00000 1.00000
  Pd2 Pd 0.80794 0.80794 0.00000 1.00000
  Pd3 Pd 0.80794 0.19206 0.00000 1.00000
  Pd4 Pd 0.19206 0.80794 0.00000 1.00000
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