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Sc2SnPd5Au

Alexandria ALEX

Alex-ID: agm005176381 · Space group: I4/mcm (#140)

Basic Information

Formula
Sc2SnPd5Au
Alex-ID
agm005176381
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
341.59
ų
Cell a
7.9327
Å
Cell b
7.9327
Å
Cell c
7.8057
Å
α angle
120.54
°
β angle
120.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SnPd5Au
Sc
4.00 · 22.2%
Sn
2.00 · 11.1%
Pd
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4606
eV/atom
Formation energy
-0.3614
eV/atom
Corrected total energy
-98.3206
eV
Raw total energy
-98.3205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

ScSnPd2 Sc2Pd5Au SnPd ScAu2

Computed at

2023-01-19 13:54:05.026369

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: agm005176381).

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 agm005176381
data_agm005176381
_cell_length_a     7.93269
_cell_length_b     7.93269
_cell_length_c     7.80575
_cell_angle_alpha  120.53945
_cell_angle_beta   120.53945
_cell_angle_gamma  90.00000
_cell_volume       341.58679
_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 0.12290 0.37710 0.00000 1.00000
  Sc2 Sc 0.62290 0.12290 1.00000 1.00000
  Sc3 Sc 0.37710 0.87710 0.00000 1.00000
  Sc4 Sc 0.87710 0.62290 0.00000 1.00000
  Sn1 Sn 0.25000 0.25000 0.50000 1.00000
  Sn2 Sn 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.92772 0.42772 0.26062 1.00000
  Pd2 Pd 0.66710 0.16710 0.73938 1.00000
  Pd3 Pd 0.07228 0.57228 0.73938 1.00000
  Pd4 Pd 0.16710 0.07228 0.73938 1.00000
  Pd5 Pd 0.57228 0.66710 0.73938 1.00000
  Pd6 Pd 0.83290 0.92772 0.26062 1.00000
  Pd7 Pd 0.42772 0.33290 0.26062 1.00000
  Pd8 Pd 0.33290 0.83290 0.26062 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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