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Li3Cr5Te8

Alexandria ALEX

Alex-ID: agm009463557 · Space group: R-3m (#166)

Basic Information

Formula
Li3Cr5Te8
Alex-ID
agm009463557
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
375.48
ų
Cell a
8.1381
Å
Cell b
8.1381
Å
Cell c
8.1381
Å
α angle
59.35
°
β angle
59.35
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cr5Te8
Li
3.00 · 18.8%
Cr
5.00 · 31.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.3708
eV/atom
Corrected total energy
-84.9239
eV
Raw total energy
-84.9239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.1243
Total magnetisation
16.9975
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Cr2Te3 LiCrTe2 Cr

Computed at

2024-05-14 12:55:06.746305

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: agm009463557).

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 agm009463557
data_agm009463557
_cell_length_a     8.13815
_cell_length_b     8.13815
_cell_length_c     8.13815
_cell_angle_alpha  59.35024
_cell_angle_beta   59.35024
_cell_angle_gamma  59.35024
_cell_volume       375.48302
_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 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.50000 0.00000 0.50000 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.24968 0.24968 0.73301 1.00000
  Te2 Te 0.73301 0.24968 0.24968 1.00000
  Te3 Te 0.24968 0.73301 0.24968 1.00000
  Te4 Te 0.74187 0.74187 0.74187 1.00000
  Te5 Te 0.75032 0.75032 0.26699 1.00000
  Te6 Te 0.26699 0.75032 0.75032 1.00000
  Te7 Te 0.75032 0.26699 0.75032 1.00000
  Te8 Te 0.25813 0.25813 0.25813 1.00000
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