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U3(InRu)2

Alexandria ALEX

Alex-ID: agm010114879 · Space group: C2/m (#12)

Basic Information

Formula
U3(InRu)2
Alex-ID
agm010114879
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.00
ų
Cell a
5.9618
Å
Cell b
5.9618
Å
Cell c
11.0645
Å
α angle
50.55
°
β angle
50.55
°
γ angle
29.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(InRu)2
U
3.00 · 42.9%
In
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-58.0327
eV
Raw total energy
-58.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.5355
Total magnetisation
-3.4884
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

U4Ru3 U2Ru In

Computed at

2024-03-07 16:51:04.251504

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: agm010114879).

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 agm010114879
data_agm010114879
_cell_length_a     5.96182
_cell_length_b     5.96182
_cell_length_c     11.06454
_cell_angle_alpha  50.54788
_cell_angle_beta   50.54788
_cell_angle_gamma  29.73987
_cell_volume       146.99731
_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 0.00000 1.00000
  U2 U 0.87945 0.87945 0.51988 1.00000
  U3 U 0.12055 0.12055 0.48012 1.00000
  In1 In 0.33799 0.33799 0.81877 1.00000
  In2 In 0.66201 0.66201 0.18123 1.00000
  Ru1 Ru 0.89304 0.89304 0.27321 1.00000
  Ru2 Ru 0.10696 0.10696 0.72679 1.00000
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