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Sc4Ag3Pt

Alexandria ALEX

Alex-ID: agm032123465 · Space group: R-3m (#166)

Basic Information

Formula
Sc4Ag3Pt
Alex-ID
agm032123465
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.66
ų
Cell a
8.3320
Å
Cell b
8.3320
Å
Cell c
8.3320
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ag3Pt
Sc
4.00 · 50.0%
Ag
3.00 · 37.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.5273
eV/atom
Corrected total energy
-44.1859
eV
Raw total energy
-44.1859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

ScAg Sc2Pt ScAg2

Computed at

2025-01-21 20:53:41

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: agm032123465).

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 agm032123465
data_agm032123465
_cell_length_a     8.33205
_cell_length_b     8.33205
_cell_length_c     8.33205
_cell_angle_alpha  33.46653
_cell_angle_beta   33.46653
_cell_angle_gamma  33.46653
_cell_volume       156.65524
_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 0.61984 0.61984 0.61984 1.00000
  Sc2 Sc 0.12941 0.12941 0.12941 1.00000
  Sc3 Sc 0.87059 0.87059 0.87059 1.00000
  Sc4 Sc 0.38016 0.38016 0.38016 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.25516 0.25516 0.25516 1.00000
  Ag3 Ag 0.74484 0.74484 0.74484 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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