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Sc8Ga4Pd

Alexandria ALEX

Alex-ID: agm098090170 · Space group: Pm (#6)

Basic Information

Formula
Sc8Ga4Pd
Alex-ID
agm098090170
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
273.11
ų
Cell a
8.7683
Å
Cell b
4.3823
Å
Cell c
7.4585
Å
α angle
90.00
°
β angle
107.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Ga4Pd
Sc
8.00 · 61.5%
Ga
4.00 · 30.8%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.4647
eV/atom
Corrected total energy
-74.0035
eV
Raw total energy
-74.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.5837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1241_spg6

Decomposition

Sc2Pd Sc3Ga2

Computed at

2025-06-18 10:30:41

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: agm098090170).

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 agm098090170
data_agm098090170
_cell_length_a     8.76834
_cell_length_b     4.38235
_cell_length_c     7.45851
_cell_angle_alpha  90.00000
_cell_angle_beta   107.64825
_cell_angle_gamma  90.00000
_cell_volume       273.11143
_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 0.84668 0.50000 0.22949 1.00000
  Sc2 Sc 0.19037 0.50000 0.11675 1.00000
  Sc3 Sc 0.40586 0.50000 0.60312 1.00000
  Sc4 Sc 0.88105 0.00000 0.60645 1.00000
  Sc5 Sc 0.15624 0.00000 0.40579 1.00000
  Sc6 Sc 0.51009 0.00000 0.28936 1.00000
  Sc7 Sc 0.64218 0.00000 0.87040 1.00000
  Sc8 Sc 0.26950 0.00000 0.85324 1.00000
  Ga1 Ga 0.87146 0.50000 0.85020 1.00000
  Ga2 Ga 0.49349 0.50000 0.01508 1.00000
  Ga3 Ga 0.67889 0.50000 0.49705 1.00000
  Ga4 Ga 0.08739 0.50000 0.62083 1.00000
  Pd1 Pd 0.96679 0.00000 0.04224 1.00000
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