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U2Tl3V2

Alexandria ALEX

Alex-ID: agm009806945 · Space group: R-3m (#166)

Basic Information

Formula
U2Tl3V2
Alex-ID
agm009806945
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.59
ų
Cell a
7.8497
Å
Cell b
7.8497
Å
Cell c
7.8497
Å
α angle
37.08
°
β angle
37.08
°
γ angle
37.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Tl3V2
U
2.00 · 28.6%
Tl
3.00 · 42.9%
V
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4113
eV/atom
Formation energy
0.3830
eV/atom
Corrected total energy
-45.2310
eV
Raw total energy
-45.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7430
Total magnetisation
1.5676
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

V Tl U2V

Computed at

2024-07-14 05:54:13.482869

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: agm009806945).

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 agm009806945
data_agm009806945
_cell_length_a     7.84966
_cell_length_b     7.84966
_cell_length_c     7.84966
_cell_angle_alpha  37.08278
_cell_angle_beta   37.08278
_cell_angle_gamma  37.08278
_cell_volume       157.58731
_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 0.08328 0.08328 0.08328 1.00000
  U2 U 0.91672 0.91672 0.91672 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.31582 0.31582 0.31582 1.00000
  Tl3 Tl 0.68418 0.68418 0.68418 1.00000
  V1 V 0.18060 0.18060 0.18060 1.00000
  V2 V 0.81940 0.81940 0.81940 1.00000
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