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Sc3Pt3Au2

Alexandria ALEX

Alex-ID: agm010058058 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Sc3Pt3Au2
Alex-ID
agm010058058
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.97
ų
Cell a
9.6184
Å
Cell b
9.6184
Å
Cell c
9.6184
Å
α angle
158.65
°
β angle
153.78
°
γ angle
34.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Pt3Au2
Sc
3.00 · 37.5%
Pt
3.00 · 37.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.9724
eV/atom
Corrected total energy
-51.5923
eV
Raw total energy
-51.5923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Sc3Pt4 ScPt2 ScAu2

Computed at

2024-05-10 14:43:59.589041

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: agm010058058).

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 agm010058058
data_agm010058058
_cell_length_a     9.61835
_cell_length_b     9.61835
_cell_length_c     9.61835
_cell_angle_alpha  158.65291
_cell_angle_beta   153.78079
_cell_angle_gamma  34.05477
_cell_volume       142.96747
_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 0.86923 0.36923 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.13077 0.63077 0.50000 1.00000
  Pt1 Pt 0.38543 0.88543 0.50000 1.00000
  Pt2 Pt 0.61457 0.11457 0.50000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.74329 0.74329 0.00000 1.00000
  Au2 Au 0.25671 0.25671 0.00000 1.00000
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