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YScPt

Alexandria ALEX

Alex-ID: agm005643777 · Space group: P-62m (#189)

Basic Information

Formula
YScPt
Alex-ID
agm005643777
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
409.50
ų
Cell a
7.1314
Å
Cell b
8.5103
Å
Cell c
8.5103
Å
α angle
66.32
°
β angle
65.23
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScPt
Y
6.00 · 33.3%
Sc
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.9567
eV/atom
Corrected total energy
-130.5159
eV
Raw total energy
-130.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
20.4263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

YScPt

Computed at

2023-06-18 10:30:01.384535

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: agm005643777).

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 agm005643777
data_agm005643777
_cell_length_a     7.13143
_cell_length_b     8.51025
_cell_length_c     8.51025
_cell_angle_alpha  66.32213
_cell_angle_beta   65.22915
_cell_angle_gamma  65.22915
_cell_volume       409.50086
_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
  Y1 Y 0.16425 0.04440 0.54440 1.00000
  Y2 Y 0.75304 0.95560 0.45560 1.00000
  Y3 Y 0.34236 0.74998 0.24998 1.00000
  Y4 Y 0.34231 0.25002 0.75002 1.00000
  Y5 Y 0.75304 0.45567 0.95567 1.00000
  Y6 Y 0.16439 0.54433 0.04433 1.00000
  Sc1 Sc 0.00951 0.00000 0.00000 1.00000
  Sc2 Sc 0.00951 0.50000 0.50000 1.00000
  Sc3 Sc 0.75359 0.37165 0.37180 1.00000
  Sc4 Sc 0.49704 0.62835 0.62820 1.00000
  Sc5 Sc 0.49704 0.12820 0.12835 1.00000
  Sc6 Sc 0.75359 0.87180 0.87165 1.00000
  Pt1 Pt 0.75302 0.25007 0.75007 1.00000
  Pt2 Pt 0.75317 0.74993 0.24993 1.00000
  Pt3 Pt 0.08692 0.16647 0.16657 1.00000
  Pt4 Pt 0.41996 0.83353 0.83343 1.00000
  Pt5 Pt 0.41996 0.33343 0.33353 1.00000
  Pt6 Pt 0.08692 0.66657 0.66647 1.00000
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