Navigation

HEAS Data Platform · Materials Science Database

Tb2Y(URu2)3

Alexandria ALEX

Alex-ID: agm048289697 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Y(URu2)3
Alex-ID
agm048289697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.16
ų
Cell a
7.6286
Å
Cell b
7.6286
Å
Cell c
5.6808
Å
α angle
77.08
°
β angle
77.08
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y(URu2)3
Tb
2.00 · 16.7%
Y
1.00 · 8.3%
U
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-109.4983
eV
Raw total energy
-109.4983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

U4Ru3 Tb2URu3 Y2URu3 URu2

Computed at

2024-11-09 08:52:23.763538

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: agm048289697).

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 agm048289697
data_agm048289697
_cell_length_a     7.62860
_cell_length_b     7.62860
_cell_length_c     5.68077
_cell_angle_alpha  77.08488
_cell_angle_beta   77.08488
_cell_angle_gamma  119.98412
_cell_volume       256.16313
_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 0.66654 0.33346 0.00000 1.00000
  Tb2 Tb 0.33346 0.66654 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  U1 U 0.83331 0.16669 0.50000 1.00000
  U2 U 0.16669 0.83331 0.50000 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.54120 0.87476 0.37538 1.00000
  Ru2 Ru 0.79209 0.79209 0.62345 1.00000
  Ru3 Ru 0.45880 0.12524 0.62462 1.00000
  Ru4 Ru 0.87476 0.54120 0.37538 1.00000
  Ru5 Ru 0.20791 0.20791 0.37655 1.00000
  Ru6 Ru 0.12524 0.45880 0.62462 1.00000
Get direct link