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Sc5Pt

Alexandria ALEX

Alex-ID: agm003198538 · Space group: C2/m (#12)

Basic Information

Formula
Sc5Pt
Alex-ID
agm003198538
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.50
ų
Cell a
3.4160
Å
Cell b
5.8220
Å
Cell c
7.5490
Å
α angle
69.45
°
β angle
90.00
°
γ angle
72.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Pt
Pt
1.00 · 16.7%
Sc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-40.2468
eV
Raw total energy
-40.2467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7498
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

Sc57Pt13 Sc

Computed at

2021-12-03 05:02:13.527994

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: agm003198538).

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 agm003198538
data_agm003198538
_cell_length_a     3.41596
_cell_length_b     5.82203
_cell_length_c     7.54898
_cell_angle_alpha  69.44626
_cell_angle_beta   90.00000
_cell_angle_gamma  72.94046
_cell_volume       133.49789
_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
  Pt1 Pt 0.97235 0.05531 0.94450 1.00000
  Sc1 Sc 0.61316 0.77369 0.80785 1.00000
  Sc2 Sc 0.30559 0.38882 0.64617 1.00000
  Sc3 Sc 0.97194 0.05611 0.44440 1.00000
  Sc4 Sc 0.63897 0.72206 0.24293 1.00000
  Sc5 Sc 0.33132 0.33735 0.08082 1.00000
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