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Li2YBiTe4

Alexandria ALEX

Alex-ID: agm030528027 · Space group: I-4m2 (#119)

Basic Information

Formula
Li2YBiTe4
Alex-ID
agm030528027
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
238.55
ų
Cell a
7.6219
Å
Cell b
7.6219
Å
Cell c
7.6219
Å
α angle
132.16
°
β angle
132.16
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2YBiTe4
Li
2.00 · 25.0%
Y
1.00 · 12.5%
Bi
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.8710
eV/atom
Corrected total energy
-33.7063
eV
Raw total energy
-33.7063
eV

Electronic Structure

Indirect band gap
0.3684
eV
Direct band gap
0.4493
eV
DOS at Fermi level
-0.0803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

LiYTe2 Li2Te Bi2Te3

Computed at

2024-10-28 13:13:06

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: agm030528027).

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 agm030528027
data_agm030528027
_cell_length_a     7.62188
_cell_length_b     7.62188
_cell_length_c     7.62188
_cell_angle_alpha  132.15926
_cell_angle_beta   132.15926
_cell_angle_gamma  69.97761
_cell_volume       238.55034
_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 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.00098 0.50098 0.50000 1.00000
  Te2 Te 0.49902 0.99902 0.50000 1.00000
  Te3 Te 0.74863 0.74863 0.00000 1.00000
  Te4 Te 0.25137 0.25137 0.00000 1.00000
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