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TbU2Ru3

Alexandria ALEX

Alex-ID: agm034640366 · Space group: C2/m (#12)

Basic Information

Formula
TbU2Ru3
Alex-ID
agm034640366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.73
ų
Cell a
7.6132
Å
Cell b
7.6132
Å
Cell c
7.1487
Å
α angle
88.41
°
β angle
91.59
°
γ angle
35.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbU2Ru3
Tb
2.00 · 16.7%
U
4.00 · 33.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.2562
eV/atom
Corrected total energy
-113.1469
eV
Raw total energy
-113.1469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.5205
Total magnetisation
4.4503
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

U4Ru3 Tb2URu3 URu2

Computed at

2025-04-14 08:05:58

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: agm034640366).

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 agm034640366
data_agm034640366
_cell_length_a     7.61321
_cell_length_b     7.61321
_cell_length_c     7.14867
_cell_angle_alpha  88.41031
_cell_angle_beta   91.58969
_cell_angle_gamma  35.35029
_cell_volume       238.72609
_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
  Tb1 Tb 0.67116 0.67116 0.00000 1.00000
  Tb2 Tb 0.32884 0.32884 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.65952 0.65952 0.50000 1.00000
  U4 U 0.34048 0.34048 0.50000 1.00000
  Ru1 Ru 0.12457 0.20105 0.70481 1.00000
  Ru2 Ru 0.45575 0.54425 0.21171 1.00000
  Ru3 Ru 0.87543 0.79895 0.29519 1.00000
  Ru4 Ru 0.20105 0.12457 0.29519 1.00000
  Ru5 Ru 0.79895 0.87543 0.70481 1.00000
  Ru6 Ru 0.54425 0.45575 0.78829 1.00000
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