Navigation

HEAS Data Platform · Materials Science Database

U2In2Ru3

Alexandria ALEX

Alex-ID: agm009083841 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
U2In2Ru3
Alex-ID
agm009083841
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.28
ų
Cell a
4.6928
Å
Cell b
4.6928
Å
Cell c
9.2412
Å
α angle
59.31
°
β angle
59.31
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2In2Ru3
U
2.00 · 28.6%
In
2.00 · 28.6%
Ru
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.1113
eV/atom
Corrected total energy
-56.7220
eV
Raw total energy
-56.7220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.0715
Total magnetisation
2.7755
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

U2InRu5 U4Ru3 In3Ru

Computed at

2024-05-10 14:47:32.436137

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: agm009083841).

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 agm009083841
data_agm009083841
_cell_length_a     4.69280
_cell_length_b     4.69280
_cell_length_c     9.24116
_cell_angle_alpha  59.31072
_cell_angle_beta   59.31072
_cell_angle_gamma  59.89348
_cell_volume       142.27507
_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 0.76367 0.76367 0.85616 1.00000
  U2 U 0.23633 0.23633 0.14384 1.00000
  In1 In 0.26674 0.26674 0.60189 1.00000
  In2 In 0.73326 0.73326 0.39811 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.51482 0.51482 0.22144 1.00000
  Ru3 Ru 0.48518 0.48518 0.77856 1.00000
Get direct link