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Sc4NiPt2Au

Alexandria ALEX

Alex-ID: agm017231821 · Space group: R-3m (#166)

Basic Information

Formula
Sc4NiPt2Au
Alex-ID
agm017231821
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.21
ų
Cell a
4.6587
Å
Cell b
4.6587
Å
Cell c
8.1190
Å
α angle
73.46
°
β angle
106.54
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4NiPt2Au
Sc
4.00 · 50.0%
Ni
1.00 · 12.5%
Pt
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.9411
eV/atom
Corrected total energy
-54.0926
eV
Raw total energy
-54.0926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Sc3NiPt2 ScAu

Computed at

2025-07-01 10:41:22

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: agm017231821).

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 agm017231821
data_agm017231821
_cell_length_a     4.65870
_cell_length_b     4.65870
_cell_length_c     8.11902
_cell_angle_alpha  73.45720
_cell_angle_beta   106.54280
_cell_angle_gamma  119.93260
_cell_volume       144.21163
_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 0.62786 0.37214 0.38339 1.00000
  Sc2 Sc 0.12093 0.87907 0.86221 1.00000
  Sc3 Sc 0.87907 0.12093 0.13779 1.00000
  Sc4 Sc 0.37214 0.62786 0.61661 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.25277 0.74723 0.25921 1.00000
  Pt2 Pt 0.74723 0.25277 0.74079 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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