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UH3Ir

Alexandria ALEX

Alex-ID: agm002279488 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
UH3Ir
Alex-ID
agm002279488
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
101.37
ų
Cell a
4.0819
Å
Cell b
4.5151
Å
Cell c
5.8662
Å
α angle
90.00
°
β angle
110.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH3Ir
H
6.00 · 60.0%
Ir
2.00 · 20.0%
U
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.3478
eV/atom
Corrected total energy
-63.2150
eV
Raw total energy
-63.2150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.1103
Total magnetisation
4.6733
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

U4H15 UH6Ir UIr3

Computed at

2023-03-25 22:04:57.905073

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: agm002279488).

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 agm002279488
data_agm002279488
_cell_length_a     4.08190
_cell_length_b     4.51507
_cell_length_c     5.86622
_cell_angle_alpha  90.00000
_cell_angle_beta   110.35072
_cell_angle_gamma  90.00000
_cell_volume       101.36651
_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
  H1 H 0.68991 0.97688 0.37985 1.00000
  H2 H 0.31009 0.02312 0.62015 1.00000
  H3 H 0.31009 0.47688 0.62015 1.00000
  H4 H 0.68991 0.52312 0.37985 1.00000
  H5 H 0.08615 0.25000 0.17201 1.00000
  H6 H 0.91385 0.75000 0.82799 1.00000
  Ir1 Ir 0.57957 0.25000 0.15919 1.00000
  Ir2 Ir 0.42043 0.75000 0.84081 1.00000
  U1 U 0.87631 0.25000 0.75246 1.00000
  U2 U 0.12369 0.75000 0.24754 1.00000
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