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LiTb2HoTe5

Alexandria ALEX

Alex-ID: agm005160495 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTb2HoTe5
Alex-ID
agm005160495
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
525.57
ų
Cell a
4.3260
Å
Cell b
9.4755
Å
Cell c
13.1694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTb2HoTe5
Li
2.00 · 11.1%
Tb
4.00 · 22.2%
Ho
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-1.2441
eV/atom
Corrected total energy
-85.3241
eV
Raw total energy
-85.3241
eV

Electronic Structure

Indirect band gap
0.5527
eV
Direct band gap
0.5527
eV
DOS at Fermi level
-0.2539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Tb2Te3 LiHoTe2

Computed at

2023-01-16 04:03:21.242310

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: agm005160495).

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 agm005160495
data_agm005160495
_cell_length_a     4.32598
_cell_length_b     9.47552
_cell_length_c     13.16941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.19533
_cell_volume       525.57347
_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 0.55729 0.11459 0.96335 1.00000
  Li2 Li 0.44271 0.88541 0.46335 1.00000
  Tb1 Tb 0.87292 0.74583 0.79889 1.00000
  Tb2 Tb 0.10566 0.21132 0.68448 1.00000
  Tb3 Tb 0.12708 0.25417 0.29889 1.00000
  Tb4 Tb 0.89434 0.78868 0.18448 1.00000
  Ho1 Ho 0.80296 0.60592 0.50870 1.00000
  Ho2 Ho 0.19704 0.39408 0.00870 1.00000
  Te1 Te 0.36237 0.72475 0.99845 1.00000
  Te2 Te 0.68844 0.37689 0.84336 1.00000
  Te3 Te 0.49767 0.99535 0.78294 1.00000
  Te4 Te 0.28214 0.56428 0.66920 1.00000
  Te5 Te 0.95389 0.90779 0.57461 1.00000
  Te6 Te 0.63763 0.27525 0.49845 1.00000
  Te7 Te 0.31156 0.62311 0.34336 1.00000
  Te8 Te 0.50233 0.00465 0.28294 1.00000
  Te9 Te 0.71786 0.43572 0.16920 1.00000
  Te10 Te 0.04611 0.09221 0.07461 1.00000
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