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Tb2U3Ru5

Alexandria ALEX

Alex-ID: agm005632136 · Space group: Ibam (#72)

Basic Information

Formula
Tb2U3Ru5
Alex-ID
agm005632136
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
418.40
ų
Cell a
5.8773
Å
Cell b
8.9710
Å
Cell c
8.9710
Å
α angle
76.85
°
β angle
70.88
°
γ angle
70.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2U3Ru5
Tb
4.00 · 20.0%
U
6.00 · 30.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.2039
eV/atom
Corrected total energy
-183.0956
eV
Raw total energy
-183.0956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
24.4698
Total magnetisation
5.9106
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

U4Ru3 Tb2URu3 URu2

Computed at

2023-06-25 09:09:25.659149

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: agm005632136).

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 agm005632136
data_agm005632136
_cell_length_a     5.87727
_cell_length_b     8.97101
_cell_length_c     8.97101
_cell_angle_alpha  76.85359
_cell_angle_beta   70.87865
_cell_angle_gamma  70.87864
_cell_volume       418.40206
_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 0.10549 0.62717 0.16184 1.00000
  Tb2 Tb 0.60549 0.16184 0.62717 1.00000
  Tb3 Tb 0.89451 0.37283 0.83816 1.00000
  Tb4 Tb 0.39451 0.83816 0.37283 1.00000
  U1 U 0.34501 0.55147 0.75851 1.00000
  U2 U 0.84501 0.75851 0.55147 1.00000
  U3 U 0.65499 0.44853 0.24149 1.00000
  U4 U 0.15499 0.24149 0.44853 1.00000
  U5 U 0.25000 0.00000 0.00000 1.00000
  U6 U 0.75000 0.00000 0.00000 1.00000
  Ru1 Ru 0.36899 0.32802 0.93400 1.00000
  Ru2 Ru 0.86899 0.93400 0.32802 1.00000
  Ru3 Ru 0.63101 0.67198 0.06600 1.00000
  Ru4 Ru 0.13101 0.06600 0.67198 1.00000
  Ru5 Ru 0.45281 0.79719 0.79719 1.00000
  Ru6 Ru 0.54719 0.20281 0.20281 1.00000
  Ru7 Ru 0.75000 0.50000 0.50000 1.00000
  Ru8 Ru 0.25000 0.50000 0.50000 1.00000
  Ru9 Ru 0.04719 0.20281 0.20281 1.00000
  Ru10 Ru 0.95281 0.79719 0.79719 1.00000
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