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Li2HoSbTe4

Alexandria ALEX

Alex-ID: agm051241963 · Space group: I-4m2 (#119)

Basic Information

Formula
Li2HoSbTe4
Alex-ID
agm051241963
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
231.20
ų
Cell a
7.5629
Å
Cell b
7.5629
Å
Cell c
7.5629
Å
α angle
132.43
°
β angle
132.43
°
γ angle
69.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HoSbTe4
Li
2.00 · 25.0%
Ho
1.00 · 12.5%
Sb
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.8342
eV/atom
Corrected total energy
-31.7691
eV
Raw total energy
-31.7691
eV

Electronic Structure

Indirect band gap
0.0563
eV
Direct band gap
0.0563
eV
DOS at Fermi level
0.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

LiHoTe2 Li2Te Sb2Te3

Computed at

2024-10-28 13:08:19

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: agm051241963).

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 agm051241963
data_agm051241963
_cell_length_a     7.56286
_cell_length_b     7.56286
_cell_length_c     7.56286
_cell_angle_alpha  132.42664
_cell_angle_beta   132.42664
_cell_angle_gamma  69.55602
_cell_volume       231.19697
_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
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  Ho1 Ho 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.24653 0.24653 0.00000 1.00000
  Te2 Te 0.75347 0.75347 0.00000 1.00000
  Te3 Te 0.99890 0.49890 0.50000 1.00000
  Te4 Te 0.50110 0.00110 0.50000 1.00000
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