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Li3Tm3USe8

Alexandria ALEX

Alex-ID: agm004689290 · Space group: R-3m (#166)

Basic Information

Formula
Li3Tm3USe8
Alex-ID
agm004689290
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
368.14
ų
Cell a
8.0910
Å
Cell b
8.0899
Å
Cell c
8.0028
Å
α angle
120.40
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tm3USe8
Li
3.00 · 20.0%
Tm
3.00 · 20.0%
U
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.5576
eV/atom
Corrected total energy
-81.7324
eV
Raw total energy
-81.7324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
5.8353
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

LiTmSe2 USe2

Computed at

2022-07-02 20:10:03.303639

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: agm004689290).

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 agm004689290
data_agm004689290
_cell_length_a     8.09095
_cell_length_b     8.08993
_cell_length_c     8.00284
_cell_angle_alpha  120.39685
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00417
_cell_volume       368.14163
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24988 0.49975 0.24994 1.00000
  Se2 Se 0.75012 0.50025 0.75006 1.00000
  Se3 Se 0.75093 0.50187 0.25315 1.00000
  Se4 Se 0.24907 0.49813 0.74685 1.00000
  Se5 Se 0.75093 0.00187 0.25314 1.00000
  Se6 Se 0.24907 0.99813 0.74686 1.00000
  Se7 Se 0.25094 0.00187 0.25314 1.00000
  Se8 Se 0.74906 0.99813 0.74686 1.00000
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