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U12Ir5Rh

Alexandria ALEX

Alex-ID: agm062912987 · Space group: P-1 (#2)

Basic Information

Formula
U12Ir5Rh
Alex-ID
agm062912987
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.97
ų
Cell a
5.5665
Å
Cell b
7.3800
Å
Cell c
8.5836
Å
α angle
107.26
°
β angle
102.38
°
γ angle
93.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U12Ir5Rh
U
12.00 · 66.7%
Ir
5.00 · 27.8%
Rh
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.3027
eV/atom
Corrected total energy
-192.5625
eV
Raw total energy
-192.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
39.5529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_101_spg12

Decomposition

U2IrRh UIr U

Computed at

2024-10-02 05:41:17.299622

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: agm062912987).

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 agm062912987
data_agm062912987
_cell_length_a     5.56650
_cell_length_b     7.38003
_cell_length_c     8.58365
_cell_angle_alpha  107.26462
_cell_angle_beta   102.37840
_cell_angle_gamma  93.48159
_cell_volume       325.97279
_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 0.46783 0.55332 0.86228 1.00000
  U2 U 0.53217 0.44668 0.13772 1.00000
  U3 U 0.03152 0.44646 0.63941 1.00000
  U4 U 0.96848 0.55354 0.36059 1.00000
  U5 U 0.36314 0.77921 0.30481 1.00000
  U6 U 0.30079 0.88536 0.02790 1.00000
  U7 U 0.69921 0.11464 0.97210 1.00000
  U8 U 0.63686 0.22079 0.69519 1.00000
  U9 U 0.19915 0.11388 0.47197 1.00000
  U10 U 0.86356 0.77864 0.80619 1.00000
  U11 U 0.13644 0.22136 0.19381 1.00000
  U12 U 0.80085 0.88612 0.52803 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.83340 0.83234 0.16616 1.00000
  Ir3 Ir 0.16660 0.16766 0.83384 1.00000
  Ir4 Ir 0.33240 0.83356 0.66724 1.00000
  Ir5 Ir 0.66760 0.16644 0.33276 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
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