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USi2Pt3

Alexandria ALEX

Alex-ID: agm005669498 · Space group: C2/m (#12)

Basic Information

Formula
USi2Pt3
Alex-ID
agm005669498
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.64
ų
Cell a
4.2501
Å
Cell b
6.6489
Å
Cell c
7.9809
Å
α angle
108.98
°
β angle
105.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USi2Pt3
U
2.00 · 16.7%
Si
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.6582
eV/atom
Corrected total energy
-88.6955
eV
Raw total energy
-88.6955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
14.0633
Total magnetisation
4.3792
μB

Additional Information

Prototype ID

AB2C3_2900_spg12

Decomposition

U(SiPt)2 USiPt3 SiPt2

Computed at

2023-08-24 23:02:04.165209

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: agm005669498).

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 agm005669498
data_agm005669498
_cell_length_a     4.25015
_cell_length_b     6.64892
_cell_length_c     7.98089
_cell_angle_alpha  108.98071
_cell_angle_beta   105.44244
_cell_angle_gamma  90.00002
_cell_volume       204.63918
_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
  U1 U 0.11718 0.17095 0.23436 1.00000
  U2 U 0.88282 0.82905 0.76564 1.00000
  Si1 Si 0.51313 0.78638 0.02627 1.00000
  Si2 Si 0.48687 0.21362 0.97373 1.00000
  Si3 Si 0.22925 0.67774 0.45850 1.00000
  Si4 Si 0.77075 0.32226 0.54150 1.00000
  Pt1 Pt 0.68547 0.94717 0.37094 1.00000
  Pt2 Pt 0.07091 0.69619 0.14183 1.00000
  Pt3 Pt 0.34736 0.49488 0.69471 1.00000
  Pt4 Pt 0.65264 0.50512 0.30529 1.00000
  Pt5 Pt 0.92909 0.30381 0.85817 1.00000
  Pt6 Pt 0.31453 0.05283 0.62906 1.00000
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