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Sc5Ga5Pd2

Alexandria ALEX

Alex-ID: agm005652005 · Space group: Immm (#71)

Basic Information

Formula
Sc5Ga5Pd2
Alex-ID
agm005652005
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.95
ų
Cell a
4.3387
Å
Cell b
7.6481
Å
Cell c
7.6478
Å
α angle
100.25
°
β angle
73.52
°
γ angle
73.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Ga5Pd2
Sc
5.00 · 41.7%
Ga
5.00 · 41.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.6994
eV/atom
Corrected total energy
-65.5827
eV
Raw total energy
-65.5827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.1396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

Sc11Ga9Pd4 Sc3Ga5Pd ScGaPd

Computed at

2023-06-19 08:26:53.449426

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: agm005652005).

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 agm005652005
data_agm005652005
_cell_length_a     4.33872
_cell_length_b     7.64812
_cell_length_c     7.64777
_cell_angle_alpha  100.25067
_cell_angle_beta   73.52128
_cell_angle_gamma  73.52204
_cell_volume       223.95361
_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 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.69432 0.66114 0.95021 1.00000
  Sc3 Sc 0.30648 0.04802 0.33901 1.00000
  Sc4 Sc 0.69352 0.95198 0.66099 1.00000
  Sc5 Sc 0.30568 0.33886 0.04979 1.00000
  Ga1 Ga 0.70760 0.29122 0.29357 1.00000
  Ga2 Ga 0.00021 0.22846 0.77113 1.00000
  Ga3 Ga 0.99979 0.77154 0.22887 1.00000
  Ga4 Ga 0.29240 0.70878 0.70643 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.49792 0.34215 0.66201 1.00000
  Pd2 Pd 0.50208 0.65785 0.33799 1.00000
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