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HEAS Data Platform · Materials Science Database

U6Ir2Rh

Alexandria ALEX

Alex-ID: agm017678806 · Space group: Cmmm (#65)

Basic Information

Formula
U6Ir2Rh
Alex-ID
agm017678806
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.36
ų
Cell a
2.7728
Å
Cell b
4.6036
Å
Cell c
12.9281
Å
α angle
79.68
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Ir2Rh
U
6.00 · 66.7%
Ir
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.2962
eV/atom
Corrected total energy
-95.4687
eV
Raw total energy
-95.4687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2768_spg65

Decomposition

U2IrRh UIr U

Computed at

2024-09-13 12:41:55.797837

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: agm017678806).

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 agm017678806
data_agm017678806
_cell_length_a     2.77280
_cell_length_b     4.60365
_cell_length_c     12.92805
_cell_angle_alpha  79.68013
_cell_angle_beta   89.99445
_cell_angle_gamma  89.99815
_cell_volume       162.35672
_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 0.50016 0.89005 0.71883 1.00000
  U2 U 0.49999 0.22326 0.05396 1.00000
  U3 U 0.50001 0.77674 0.94604 1.00000
  U4 U 0.50011 0.44410 0.61122 1.00000
  U5 U 0.49989 0.55590 0.38878 1.00000
  U6 U 0.49984 0.10995 0.28117 1.00000
  Ir1 Ir 0.00054 0.33335 0.83237 1.00000
  Ir2 Ir 0.99946 0.66665 0.16763 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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