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ScGa5Pd6

Alexandria ALEX

Alex-ID: agm006100528 · Space group: Immm (#71)

Basic Information

Formula
ScGa5Pd6
Alex-ID
agm006100528
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.29
ų
Cell a
4.4803
Å
Cell b
7.6781
Å
Cell c
7.6781
Å
α angle
120.12
°
β angle
106.97
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGa5Pd6
Sc
1.00 · 8.3%
Ga
5.00 · 41.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.6642
eV/atom
Corrected total energy
-60.6049
eV
Raw total energy
-60.6049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.2064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

ScGa2Pd3 GaPd

Computed at

2023-09-18 15:04:17.870733

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: agm006100528).

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 agm006100528
data_agm006100528
_cell_length_a     4.48034
_cell_length_b     7.67814
_cell_length_c     7.67814
_cell_angle_alpha  120.12360
_cell_angle_beta   106.97401
_cell_angle_gamma  106.97401
_cell_volume       185.29430
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.15759 0.84241 1.00000
  Ga2 Ga 1.00000 0.33208 0.66792 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.00000 0.66792 0.33208 1.00000
  Ga5 Ga 0.50000 0.84241 0.15759 1.00000
  Pd1 Pd 0.25593 0.08250 0.42735 1.00000
  Pd2 Pd 0.74407 0.57265 0.91750 1.00000
  Pd3 Pd 0.76341 0.26356 0.26356 1.00000
  Pd4 Pd 0.23659 0.73644 0.73644 1.00000
  Pd5 Pd 0.25593 0.42735 0.08250 1.00000
  Pd6 Pd 0.74407 0.91750 0.57265 1.00000
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