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USi2Pt7

Alexandria ALEX

Alex-ID: agm045751532 · Space group: I4/mmm (#139)

Basic Information

Formula
USi2Pt7
Alex-ID
agm045751532
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.88
ų
Cell a
10.5653
Å
Cell b
10.5653
Å
Cell c
10.5653
Å
α angle
157.90
°
β angle
157.90
°
γ angle
31.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USi2Pt7
U
1.00 · 10.0%
Si
2.00 · 20.0%
Pt
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.7025
eV/atom
Corrected total energy
-71.7756
eV
Raw total energy
-71.7756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
7.8185
Total magnetisation
1.8076
μB

Additional Information

Prototype ID

AB2C7_327_spg2

Decomposition

UPt3 SiPt2

Computed at

2024-12-20 12:59:04

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: agm045751532).

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 agm045751532
data_agm045751532
_cell_length_a     10.56528
_cell_length_b     10.56528
_cell_length_c     10.56528
_cell_angle_alpha  157.89507
_cell_angle_beta   157.89507
_cell_angle_gamma  31.46134
_cell_volume       166.87988
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.67765 0.67765 0.00000 1.00000
  Si2 Si 0.32235 0.32235 0.00000 1.00000
  Pt1 Pt 0.60715 0.10715 0.50000 1.00000
  Pt2 Pt 0.89285 0.39285 0.50000 1.00000
  Pt3 Pt 0.10715 0.60715 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.25000 0.75000 0.50000 1.00000
  Pt6 Pt 0.39285 0.89285 0.50000 1.00000
  Pt7 Pt 0.75000 0.25000 0.50000 1.00000
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