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U3(Si3Pt2)2

Alexandria ALEX

Alex-ID: agm008296816 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
U3(Si3Pt2)2
Alex-ID
agm008296816
Elements
3
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
463.70
ų
Cell a
8.4642
Å
Cell b
4.2716
Å
Cell c
12.9983
Å
α angle
90.00
°
β angle
99.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(Si3Pt2)2
U
6.00 · 23.1%
Si
12.00 · 46.2%
Pt
8.00 · 30.8%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.6772
eV/atom
Corrected total energy
-199.1179
eV
Raw total energy
-199.1179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
45.0569
Total magnetisation
12.4661
μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

U3(SiPt)4 U(SiPt)2 USi3

Computed at

2024-12-20 14:08:11

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: agm008296816).

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 agm008296816
data_agm008296816
_cell_length_a     8.46423
_cell_length_b     4.27163
_cell_length_c     12.99826
_cell_angle_alpha  90.00000
_cell_angle_beta   99.37013
_cell_angle_gamma  90.00000
_cell_volume       463.69534
_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 0.76607 0.25000 0.56410 1.00000
  U2 U 0.58444 0.25000 0.80927 1.00000
  U3 U 0.23393 0.75000 0.43590 1.00000
  U4 U 0.41556 0.75000 0.19073 1.00000
  U5 U 0.92986 0.75000 0.19048 1.00000
  U6 U 0.07014 0.25000 0.80952 1.00000
  Si1 Si 0.58912 0.75000 0.43231 1.00000
  Si2 Si 0.12656 0.75000 0.99733 1.00000
  Si3 Si 0.87719 0.75000 0.43244 1.00000
  Si4 Si 0.69484 0.25000 0.27947 1.00000
  Si5 Si 0.30516 0.75000 0.72053 1.00000
  Si6 Si 0.80640 0.75000 0.72605 1.00000
  Si7 Si 0.87344 0.25000 0.00267 1.00000
  Si8 Si 0.19360 0.25000 0.27395 1.00000
  Si9 Si 0.37631 0.25000 0.99611 1.00000
  Si10 Si 0.12281 0.25000 0.56756 1.00000
  Si11 Si 0.62369 0.75000 0.00389 1.00000
  Si12 Si 0.41088 0.25000 0.56769 1.00000
  Pt1 Pt 0.35413 0.75000 0.90584 1.00000
  Pt2 Pt 0.96764 0.25000 0.37560 1.00000
  Pt3 Pt 0.85058 0.75000 0.91272 1.00000
  Pt4 Pt 0.03236 0.75000 0.62440 1.00000
  Pt5 Pt 0.64587 0.25000 0.09416 1.00000
  Pt6 Pt 0.14942 0.25000 0.08728 1.00000
  Pt7 Pt 0.52983 0.75000 0.62415 1.00000
  Pt8 Pt 0.47017 0.25000 0.37585 1.00000
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