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U(In2Ru)4

Alexandria ALEX

Alex-ID: agm097715142 · Space group: P1 (#1)

Basic Information

Formula
U(In2Ru)4
Alex-ID
agm097715142
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
290.08
ų
Cell a
4.3780
Å
Cell b
8.6692
Å
Cell c
8.3629
Å
α angle
66.13
°
β angle
88.03
°
γ angle
89.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(In2Ru)4
U
1.00 · 7.7%
In
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-70.4706
eV
Raw total energy
-70.4706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
9.7124
Total magnetisation
-0.2384
μB

Additional Information

Prototype ID

AB4C8_1343_spg1

Decomposition

U2InRu5 U4Ru3 In3Ru

Computed at

2025-06-18 08:45:44

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: agm097715142).

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 agm097715142
data_agm097715142
_cell_length_a     4.37805
_cell_length_b     8.66922
_cell_length_c     8.36291
_cell_angle_alpha  66.12758
_cell_angle_beta   88.02660
_cell_angle_gamma  89.19373
_cell_volume       290.08103
_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 0.14197 0.97969 0.91776 1.00000
  In1 In 0.21706 0.14126 0.20138 1.00000
  In2 In 0.66993 0.64849 0.04488 1.00000
  In3 In 0.19372 0.71675 0.68096 1.00000
  In4 In 0.68833 0.24051 0.61613 1.00000
  In5 In 0.69503 0.63355 0.44892 1.00000
  In6 In 0.18795 0.43901 0.32794 1.00000
  In7 In 0.68663 0.35130 0.90454 1.00000
  In8 In 0.71058 0.96709 0.45972 1.00000
  Ru1 Ru 0.74615 0.93955 0.11416 1.00000
  Ru2 Ru 0.17760 0.47791 0.00151 1.00000
  Ru3 Ru 0.18636 0.40664 0.66176 1.00000
  Ru4 Ru 0.19869 0.05825 0.62031 1.00000
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