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U3(TlRu)2

Alexandria ALEX

Alex-ID: agm009918679 · Space group: P-1 (#2)

Basic Information

Formula
U3(TlRu)2
Alex-ID
agm009918679
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.69
ų
Cell a
3.2529
Å
Cell b
5.7818
Å
Cell c
8.4851
Å
α angle
91.03
°
β angle
89.71
°
γ angle
105.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(TlRu)2
U
3.00 · 42.9%
Tl
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2957
eV/atom
Formation energy
0.1198
eV/atom
Corrected total energy
-56.3099
eV
Raw total energy
-56.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
10.9786
Total magnetisation
5.1435
μB

Additional Information

Prototype ID

A2B2C3_280_spg12

Decomposition

U4Ru3 U2Ru Tl

Computed at

2024-07-13 08:39:48.940936

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: agm009918679).

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 agm009918679
data_agm009918679
_cell_length_a     3.25288
_cell_length_b     5.78179
_cell_length_c     8.48506
_cell_angle_alpha  91.03146
_cell_angle_beta   89.71009
_cell_angle_gamma  105.58420
_cell_volume       153.69098
_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 0.50000 0.00000 0.00000 1.00000
  U2 U 0.61912 0.23722 0.51553 1.00000
  U3 U 0.38088 0.76278 0.48447 1.00000
  Tl1 Tl 0.77338 0.52279 0.17789 1.00000
  Tl2 Tl 0.22662 0.47721 0.82211 1.00000
  Ru1 Ru 0.97270 0.94821 0.77783 1.00000
  Ru2 Ru 0.02730 0.05179 0.22217 1.00000
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