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Sc5Pt4

Alexandria ALEX

Alex-ID: agm005502099 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc5Pt4
Alex-ID
agm005502099
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.09
ų
Cell a
6.4414
Å
Cell b
6.4414
Å
Cell c
6.4414
Å
α angle
97.27
°
β angle
97.27
°
γ angle
138.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Pt4
Sc
5.00 · 55.6%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2922
eV/atom
Formation energy
-0.8401
eV/atom
Corrected total energy
-63.5707
eV
Raw total energy
-63.5707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Sc2Pt ScPt

Computed at

2023-03-19 15:06:01.358328

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: agm005502099).

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 agm005502099
data_agm005502099
_cell_length_a     6.44135
_cell_length_b     6.44135
_cell_length_c     6.44135
_cell_angle_alpha  97.27049
_cell_angle_beta   97.27049
_cell_angle_gamma  138.32190
_cell_volume       166.08673
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.32181 0.32181 0.64361 1.00000
  Sc3 Sc 0.32181 0.67819 0.00000 1.00000
  Sc4 Sc 0.67819 0.32181 0.00000 1.00000
  Sc5 Sc 0.67819 0.67819 0.35639 1.00000
  Pt1 Pt 0.00000 0.32761 0.32761 1.00000
  Pt2 Pt 0.00000 0.67239 0.67239 1.00000
  Pt3 Pt 0.32761 0.00000 0.32761 1.00000
  Pt4 Pt 0.67239 0.00000 0.67239 1.00000
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