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ScIn3Pd4

Alexandria ALEX

Alex-ID: agm016367177 · Space group: R-3m (#166)

Basic Information

Formula
ScIn3Pd4
Alex-ID
agm016367177
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.24
ų
Cell a
8.0406
Å
Cell b
8.0406
Å
Cell c
8.0406
Å
α angle
33.79
°
β angle
33.79
°
γ angle
33.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScIn3Pd4
Sc
1.00 · 12.5%
In
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.6504
eV/atom
Corrected total energy
-40.6148
eV
Raw total energy
-40.6147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
3.0453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

InPd ScInPd2

Computed at

2025-01-29 08:03:30

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: agm016367177).

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 agm016367177
data_agm016367177
_cell_length_a     8.04062
_cell_length_b     8.04062
_cell_length_c     8.04062
_cell_angle_alpha  33.78645
_cell_angle_beta   33.78645
_cell_angle_gamma  33.78645
_cell_volume       143.24492
_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
  In1 In 0.74789 0.74789 0.74789 1.00000
  In2 In 0.25211 0.25211 0.25211 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.12458 0.12458 0.12458 1.00000
  Pd2 Pd 0.62415 0.62415 0.62415 1.00000
  Pd3 Pd 0.87542 0.87542 0.87542 1.00000
  Pd4 Pd 0.37585 0.37585 0.37585 1.00000
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