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Y5(UTl)2

Alexandria ALEX

Alex-ID: agm009705376 · Space group: C2/m (#12)

Basic Information

Formula
Y5(UTl)2
Alex-ID
agm009705376
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.22
ų
Cell a
7.7862
Å
Cell b
7.7862
Å
Cell c
7.6341
Å
α angle
75.22
°
β angle
75.22
°
γ angle
35.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(UTl)2
Y
5.00 · 55.6%
U
2.00 · 22.2%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3423
eV/atom
Formation energy
0.1328
eV/atom
Corrected total energy
-58.4288
eV
Raw total energy
-58.4288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
18.9529
Total magnetisation
4.9586
μB

Additional Information

Prototype ID

A2B2C5_245_spg12

Decomposition

Y5Tl3 Y U

Computed at

2024-07-14 12:23:36.308221

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: agm009705376).

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 agm009705376
data_agm009705376
_cell_length_a     7.78616
_cell_length_b     7.78616
_cell_length_c     7.63410
_cell_angle_alpha  75.21889
_cell_angle_beta   75.21889
_cell_angle_gamma  35.38698
_cell_volume       258.22355
_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
  Y1 Y 0.66134 0.66134 0.99975 1.00000
  Y2 Y 0.33866 0.33866 0.00025 1.00000
  Y3 Y 0.78274 0.78274 0.34557 1.00000
  Y4 Y 0.21726 0.21726 0.65443 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  U1 U 0.54086 0.54086 0.62154 1.00000
  U2 U 0.45914 0.45914 0.37846 1.00000
  Tl1 Tl 0.87744 0.87744 0.68951 1.00000
  Tl2 Tl 0.12256 0.12256 0.31049 1.00000
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