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USi2IrPd

Alexandria ALEX

Alex-ID: agm005018961 · Space group: I-4m2 (#119)

Basic Information

Formula
USi2IrPd
Alex-ID
agm005018961
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
83.05
ų
Cell a
4.0033
Å
Cell b
4.0033
Å
Cell c
5.9050
Å
α angle
109.81
°
β angle
109.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USi2IrPd
U
1.00 · 20.0%
Si
2.00 · 40.0%
Ir
1.00 · 20.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.6641
eV/atom
Corrected total energy
-39.5086
eV
Raw total energy
-39.5085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.4257
Total magnetisation
2.2456
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

U(SiPd)2 U(SiIr)2

Computed at

2022-07-05 03:34:07.441883

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: agm005018961).

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 agm005018961
data_agm005018961
_cell_length_a     4.00326
_cell_length_b     4.00326
_cell_length_c     5.90500
_cell_angle_alpha  109.81428
_cell_angle_beta   109.81428
_cell_angle_gamma  90.00000
_cell_volume       83.05174
_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 0.61255 0.61255 0.22511 1.00000
  Si2 Si 0.38745 0.38745 0.77489 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
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