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LiTmTe2

Alexandria ALEX

Alex-ID: agm014550007 · Space group: P6_3mc (#186)

Basic Information

Formula
LiTmTe2
Alex-ID
agm014550007
Elements
3
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
225.03
ų
Cell a
4.2855
Å
Cell b
4.2855
Å
Cell c
14.1483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTmTe2
Li
2.00 · 25.0%
Tm
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.2771
eV/atom
Corrected total energy
-35.5542
eV
Raw total energy
-35.5542
eV

Electronic Structure

Indirect band gap
1.1051
eV
Direct band gap
1.9645
eV
DOS at Fermi level
-0.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8868_spg12

Decomposition

LiTmTe2

Computed at

2025-01-02 16:20:29

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: agm014550007).

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 agm014550007
data_agm014550007
_cell_length_a     4.28553
_cell_length_b     4.28553
_cell_length_c     14.14826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.03088
_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 0.33333 0.66667 0.04084 1.00000
  Li2 Li 0.66667 0.33333 0.54084 1.00000
  Tm1 Tm 0.33333 0.66667 0.78601 1.00000
  Tm2 Tm 0.66667 0.33333 0.28601 1.00000
  Te1 Te 0.33333 0.66667 0.41270 1.00000
  Te2 Te 0.00000 0.00000 0.65946 1.00000
  Te3 Te 0.66667 0.33333 0.91270 1.00000
  Te4 Te 0.00000 0.00000 0.15946 1.00000
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