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U3(SiPt)4

Alexandria ALEX

Alex-ID: agm008908600 · Space group: Immm (#71)

Basic Information

Formula
U3(SiPt)4
Alex-ID
agm008908600
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.02
ų
Cell a
7.7434
Å
Cell b
7.7434
Å
Cell c
7.7434
Å
α angle
149.01
°
β angle
125.77
°
γ angle
63.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(SiPt)4
U
3.00 · 27.3%
Si
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7570
eV/atom
Corrected total energy
-88.2358
eV
Raw total energy
-88.2357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.7707
Total magnetisation
3.4682
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

U3(SiPt)4

Computed at

2024-12-30 01:57:07

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: agm008908600).

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 agm008908600
data_agm008908600
_cell_length_a     7.74344
_cell_length_b     7.74344
_cell_length_c     7.74344
_cell_angle_alpha  149.00882
_cell_angle_beta   125.76626
_cell_angle_gamma  63.78591
_cell_volume       192.02054
_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 0.09431 0.59431 0.50000 1.00000
  U2 U 0.90569 0.40569 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.72202 0.72202 1.00000 1.00000
  Si2 Si 0.27798 0.27798 0.00000 1.00000
  Si3 Si 0.78088 1.00000 0.78088 1.00000
  Si4 Si 0.21912 0.00000 0.21912 1.00000
  Pt1 Pt 0.11932 0.82170 0.29763 1.00000
  Pt2 Pt 0.47593 0.17830 0.29763 1.00000
  Pt3 Pt 0.88068 0.17830 0.70237 1.00000
  Pt4 Pt 0.52407 0.82170 0.70237 1.00000
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