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U2Si4IrPt3

Alexandria ALEX

Alex-ID: agm004514729 · Space group: P-4m2 (#115)

Basic Information

Formula
U2Si4IrPt3
Alex-ID
agm004514729
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
171.35
ų
Cell a
4.1158
Å
Cell b
4.1158
Å
Cell c
10.1150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Si4IrPt3
U
2.00 · 20.0%
Si
4.00 · 40.0%
Ir
1.00 · 10.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.7619
eV/atom
Corrected total energy
-79.0130
eV
Raw total energy
-79.0130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8688
Total magnetisation
4.2973
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

U2Si4Ir3Pt U(SiPt)2

Computed at

2022-06-22 18:01:33.715921

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: agm004514729).

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 agm004514729
data_agm004514729
_cell_length_a     4.11581
_cell_length_b     4.11581
_cell_length_c     10.11499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.34664
_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 0.50000 0.00000 0.24933 1.00000
  U2 U 0.00000 0.50000 0.75067 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.63653 1.00000
  Si4 Si 0.00000 0.50000 0.36347 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.87371 1.00000
  Pt3 Pt 0.00000 0.50000 0.12629 1.00000
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