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Li3Ho(SbTe3)2

Alexandria ALEX

Alex-ID: agm040593566 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ho(SbTe3)2
Alex-ID
agm040593566
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.70
ų
Cell a
7.5391
Å
Cell b
7.5391
Å
Cell c
7.4622
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ho(SbTe3)2
Li
3.00 · 25.0%
Ho
1.00 · 8.3%
Sb
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.7190
eV/atom
Corrected total energy
-46.0425
eV
Raw total energy
-46.0425
eV

Electronic Structure

Indirect band gap
1.1085
eV
Direct band gap
1.4379
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

LiHoTe2 Li2Te Sb2Te3

Computed at

2024-10-28 13:17:31

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: agm040593566).

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 agm040593566
data_agm040593566
_cell_length_a     7.53905
_cell_length_b     7.53905
_cell_length_c     7.46222
_cell_angle_alpha  80.39401
_cell_angle_beta   99.60599
_cell_angle_gamma  59.86894
_cell_volume       345.70472
_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 0.17811 0.17811 0.00000 1.00000
  Li2 Li 0.82189 0.82189 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33478 0.33478 0.50000 1.00000
  Sb2 Sb 0.66522 0.66522 0.50000 1.00000
  Te1 Te 0.41738 0.91622 0.75374 1.00000
  Te2 Te 0.24890 0.75110 0.24236 1.00000
  Te3 Te 0.58262 0.08378 0.24626 1.00000
  Te4 Te 0.08378 0.58262 0.75374 1.00000
  Te5 Te 0.75110 0.24890 0.75764 1.00000
  Te6 Te 0.91622 0.41738 0.24626 1.00000
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