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U2SnPt2

Alexandria ALEX

Alex-ID: agm005275852 · Space group: P4_2/mnm (#136)

Basic Information

Formula
U2SnPt2
Alex-ID
agm005275852
Elements
3
Sites
20
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
437.01
ų
Cell a
7.7303
Å
Cell b
7.7303
Å
Cell c
7.3130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2SnPt2
U
8.00 · 40.0%
Sn
4.00 · 20.0%
Pt
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.5807
eV/atom
Corrected total energy
-166.6355
eV
Raw total energy
-166.6355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
48.6257
Total magnetisation
16.0614
μB

Additional Information

Prototype ID

AB2C2_171_spg128

Decomposition

USnPt UPt

Computed at

2023-05-08 14:56:22.542515

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: agm005275852).

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 agm005275852
data_agm005275852
_cell_length_a     7.73028
_cell_length_b     7.73028
_cell_length_c     7.31305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.00711
_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 0.31141 0.68859 0.50000 1.00000
  U2 U 0.68859 0.31141 0.50000 1.00000
  U3 U 0.18859 0.18859 0.00000 1.00000
  U4 U 0.81141 0.81141 0.00000 1.00000
  U5 U 0.85111 0.85111 0.50000 1.00000
  U6 U 0.14889 0.14889 0.50000 1.00000
  U7 U 0.64889 0.35111 0.00000 1.00000
  U8 U 0.35111 0.64889 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.25000 1.00000
  Sn2 Sn 0.50000 0.00000 0.75000 1.00000
  Sn3 Sn 0.00000 0.50000 0.75000 1.00000
  Sn4 Sn 0.50000 0.00000 0.25000 1.00000
  Pt1 Pt 0.13274 0.86726 0.21253 1.00000
  Pt2 Pt 0.86726 0.13274 0.21253 1.00000
  Pt3 Pt 0.36726 0.36726 0.71253 1.00000
  Pt4 Pt 0.63274 0.63274 0.71253 1.00000
  Pt5 Pt 0.86726 0.13274 0.78747 1.00000
  Pt6 Pt 0.13274 0.86726 0.78747 1.00000
  Pt7 Pt 0.63274 0.63274 0.28747 1.00000
  Pt8 Pt 0.36726 0.36726 0.28747 1.00000
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