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Sc3In3Cu2Pd

Alexandria ALEX

Alex-ID: agm034910114 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Sc3In3Cu2Pd
Alex-ID
agm034910114
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
344.31
ų
Cell a
7.5819
Å
Cell b
7.5819
Å
Cell c
6.9160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3In3Cu2Pd
Sc
6.00 · 33.3%
In
6.00 · 33.3%
Cu
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4851
eV/atom
Corrected total energy
-90.3648
eV
Raw total energy
-90.3648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
6.9829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

Sc3In3Cu2Pd

Computed at

2025-01-06 23:52:51

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: agm034910114).

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 agm034910114
data_agm034910114
_cell_length_a     7.58190
_cell_length_b     7.58190
_cell_length_c     6.91604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       344.30615
_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 0.06767 0.72555 0.50000 1.00000
  Sc2 Sc 0.65788 0.93233 0.50000 1.00000
  Sc3 Sc 0.27445 0.34212 0.50000 1.00000
  Sc4 Sc 0.66109 0.93348 0.00000 1.00000
  Sc5 Sc 0.06652 0.72761 0.00000 1.00000
  Sc6 Sc 0.27239 0.33891 0.00000 1.00000
  In1 In 0.93200 0.32395 0.24999 1.00000
  In2 In 0.39195 0.06800 0.24999 1.00000
  In3 In 0.67605 0.60805 0.24999 1.00000
  In4 In 0.93200 0.32395 0.75001 1.00000
  In5 In 0.39195 0.06800 0.75001 1.00000
  In6 In 0.67605 0.60805 0.75001 1.00000
  Cu1 Cu 0.66667 0.33333 0.50000 1.00000
  Cu2 Cu 0.66667 0.33333 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.25881 1.00000
  Cu4 Cu 0.00000 0.00000 0.74119 1.00000
  Pd1 Pd 0.33333 0.66667 0.75219 1.00000
  Pd2 Pd 0.33333 0.66667 0.24781 1.00000
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