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USi2Ir

Alexandria ALEX

Alex-ID: agm002240286 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
USi2Ir
Alex-ID
agm002240286
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.30
ų
Cell a
4.1496
Å
Cell b
4.0756
Å
Cell c
8.5998
Å
α angle
103.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USi2Ir
Si
4.00 · 50.0%
Ir
2.00 · 25.0%
U
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.6231
eV/atom
Corrected total energy
-66.9749
eV
Raw total energy
-66.9749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
14.7628
Total magnetisation
3.7562
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

USi U2Si5Ir3

Computed at

2018-07-05 10:14:23

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: agm002240286).

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 agm002240286
data_agm002240286
_cell_length_a     4.14962
_cell_length_b     4.07558
_cell_length_c     8.59976
_cell_angle_alpha  103.70452
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.29959
_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
  Si1 Si 0.25000 0.25072 0.50106 1.00000
  Si2 Si 0.75000 0.74928 0.49894 1.00000
  Si3 Si 0.75000 0.46662 0.93275 1.00000
  Si4 Si 0.25000 0.53338 0.06725 1.00000
  Ir1 Ir 0.75000 0.32547 0.65125 1.00000
  Ir2 Ir 0.25000 0.67453 0.34875 1.00000
  U1 U 0.25000 0.89774 0.79552 1.00000
  U2 U 0.75000 0.10226 0.20448 1.00000
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