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LiY(TmTe2)2

Alexandria ALEX

Alex-ID: agm004816807 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiY(TmTe2)2
Alex-ID
agm004816807
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
226.46
ų
Cell a
4.2873
Å
Cell b
7.4889
Å
Cell c
7.4662
Å
α angle
109.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY(TmTe2)2
Li
1.00 · 12.5%
Y
1.00 · 12.5%
Tm
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.2720
eV/atom
Corrected total energy
-40.0627
eV
Raw total energy
-40.0627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
3.0171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LiTmTe2 Tm5Te6 YTe Li2Te

Computed at

2022-07-17 01:42:02.992702

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: agm004816807).

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 agm004816807
data_agm004816807
_cell_length_a     4.28728
_cell_length_b     7.48886
_cell_length_c     7.46616
_cell_angle_alpha  109.13978
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.46350
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.25742 0.24951 1.00000
  Te2 Te 0.50000 0.74258 0.75049 1.00000
  Te3 Te 0.00000 0.25684 0.75343 1.00000
  Te4 Te 0.00000 0.74316 0.24657 1.00000
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