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Li3U(Te3Pb)2

Alexandria ALEX

Alex-ID: agm004644792 · Space group: C2/m (#12)

Basic Information

Formula
Li3U(Te3Pb)2
Alex-ID
agm004644792
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.57
ų
Cell a
7.7818
Å
Cell b
7.7818
Å
Cell c
7.4085
Å
α angle
100.09
°
β angle
100.09
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3U(Te3Pb)2
Li
3.00 · 25.0%
U
1.00 · 8.3%
Te
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.6704
eV/atom
Corrected total energy
-51.3416
eV
Raw total energy
-51.3416
eV

Electronic Structure

Indirect band gap
0.4073
eV
Direct band gap
0.4143
eV
DOS at Fermi level
0.9174
Total magnetisation
0.9995
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

UTe3 UTe2 Li2Te TePb

Computed at

2022-06-27 19:35:56.737081

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: agm004644792).

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 agm004644792
data_agm004644792
_cell_length_a     7.78176
_cell_length_b     7.78176
_cell_length_c     7.40849
_cell_angle_alpha  100.08713
_cell_angle_beta   100.08713
_cell_angle_gamma  120.07537
_cell_volume       363.57076
_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
  Li1 Li 0.16791 0.83209 0.50000 1.00000
  Li2 Li 0.83209 0.16791 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91217 0.60184 0.73658 1.00000
  Te2 Te 0.77505 0.77505 0.25615 1.00000
  Te3 Te 0.08783 0.39816 0.26342 1.00000
  Te4 Te 0.60184 0.91217 0.73658 1.00000
  Te5 Te 0.22495 0.22495 0.74385 1.00000
  Te6 Te 0.39816 0.08783 0.26342 1.00000
  Pb1 Pb 0.33270 0.66730 0.00000 1.00000
  Pb2 Pb 0.66730 0.33270 0.00000 1.00000
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