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U2(TaIr)3

Alexandria ALEX

Alex-ID: agm009809209 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
U2(TaIr)3
Alex-ID
agm009809209
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.18
ų
Cell a
9.2071
Å
Cell b
9.2071
Å
Cell c
9.2071
Å
α angle
153.76
°
β angle
155.46
°
γ angle
36.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(TaIr)3
U
2.00 · 25.0%
Ta
3.00 · 37.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2324
eV/atom
Formation energy
-0.3024
eV/atom
Corrected total energy
-87.1368
eV
Raw total energy
-87.1368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
10.6327
Total magnetisation
1.4786
μB

Additional Information

Prototype ID

A2B3C3_146_spg71

Decomposition

Ta3Ir UIr

Computed at

2024-06-27 23:17:08.121584

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: agm009809209).

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 agm009809209
data_agm009809209
_cell_length_a     9.20710
_cell_length_b     9.20710
_cell_length_c     9.20710
_cell_angle_alpha  153.75545
_cell_angle_beta   155.45598
_cell_angle_gamma  36.23909
_cell_volume       143.18256
_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 0.26758 0.76758 0.50000 1.00000
  U2 U 0.73242 0.23242 0.50000 1.00000
  Ta1 Ta 0.39258 0.39258 0.00000 1.00000
  Ta2 Ta 0.60742 0.60742 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.88351 0.88351 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.11649 0.11649 0.00000 1.00000
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