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HEAS Data Platform · Materials Science Database

U2Si4NiIr3

Alexandria ALEX

Alex-ID: agm033301446 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
U2Si4NiIr3
Alex-ID
agm033301446
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
161.30
ų
Cell a
4.0731
Å
Cell b
4.0731
Å
Cell c
9.7228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Si4NiIr3
U
2.00 · 20.0%
Si
4.00 · 40.0%
Ni
1.00 · 10.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7555
eV/atom
Corrected total energy
-84.1879
eV
Raw total energy
-84.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0272
Total magnetisation
2.8812
μB

Additional Information

Prototype ID

AB2C3D4_122_spg99

Decomposition

U2Si4NiIr3

Computed at

2024-11-09 00:06:02.660676

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: agm033301446).

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 agm033301446
data_agm033301446
_cell_length_a     4.07309
_cell_length_b     4.07309
_cell_length_c     9.72276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.30125
_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 0.50000 0.25425 1.00000
  U2 U 0.00000 0.00000 0.74238 1.00000
  Si1 Si 0.50000 0.50000 0.85645 1.00000
  Si2 Si 0.00000 0.00000 0.13314 1.00000
  Si3 Si 0.50000 0.00000 0.51091 1.00000
  Si4 Si 0.00000 0.50000 0.51091 1.00000
  Ni1 Ni 0.50000 0.50000 0.62462 1.00000
  Ir1 Ir 0.00000 0.00000 0.37707 1.00000
  Ir2 Ir 0.50000 0.00000 0.99513 1.00000
  Ir3 Ir 0.00000 0.50000 0.99513 1.00000
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