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YScPt2

Alexandria ALEX

Alex-ID: agm002888397 · Space group: I-42d (#122)

Basic Information

Formula
YScPt2
Alex-ID
agm002888397
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
168.75
ų
Cell a
7.4745
Å
Cell b
7.4745
Å
Cell c
6.0875
Å
α angle
52.13
°
β angle
52.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScPt2
Y
2.00 · 25.0%
Sc
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4819
eV/atom
Formation energy
-0.7492
eV/atom
Corrected total energy
-55.9346
eV
Raw total energy
-55.9346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.1720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ScPt YPt

Computed at

2023-03-26 18:38:06.591409

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: agm002888397).

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 agm002888397
data_agm002888397
_cell_length_a     7.47446
_cell_length_b     7.47446
_cell_length_c     6.08749
_cell_angle_alpha  52.12649
_cell_angle_beta   52.12649
_cell_angle_gamma  90.00000
_cell_volume       168.75064
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.60380 0.12500 0.25000 1.00000
  Pt2 Pt 0.14620 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.39620 0.75000 1.00000
  Pt4 Pt 0.87500 0.85380 0.75000 1.00000
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