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LiTbTh2Te5

Alexandria ALEX

Alex-ID: agm005160485 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiTbTh2Te5
Alex-ID
agm005160485
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
535.54
ų
Cell a
4.3012
Å
Cell b
9.5877
Å
Cell c
13.3259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTbTh2Te5
Li
2.00 · 11.1%
Tb
2.00 · 11.1%
Th
4.00 · 22.2%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-1.1321
eV/atom
Corrected total energy
-94.5766
eV
Raw total energy
-94.5766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0768
eV
DOS at Fermi level
11.5617
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

LiTbTe2 Th7Te12 ThTe

Computed at

2023-01-16 04:09:24.965811

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: agm005160485).

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 agm005160485
data_agm005160485
_cell_length_a     4.30123
_cell_length_b     9.58765
_cell_length_c     13.32589
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.96236
_cell_volume       535.53851
_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 0.56167 0.12335 0.96300 1.00000
  Li2 Li 0.43833 0.87665 0.46300 1.00000
  Tb1 Tb 0.79975 0.59951 0.50715 1.00000
  Tb2 Tb 0.20025 0.40049 0.00715 1.00000
  Th1 Th 0.86973 0.73947 0.80151 1.00000
  Th2 Th 0.10670 0.21339 0.68097 1.00000
  Th3 Th 0.13027 0.26053 0.30151 1.00000
  Th4 Th 0.89330 0.78661 0.18097 1.00000
  Te1 Te 0.36534 0.73067 0.99853 1.00000
  Te2 Te 0.68915 0.37829 0.84173 1.00000
  Te3 Te 0.49848 0.99695 0.78733 1.00000
  Te4 Te 0.28250 0.56500 0.66852 1.00000
  Te5 Te 0.95176 0.90351 0.57524 1.00000
  Te6 Te 0.63466 0.26932 0.49853 1.00000
  Te7 Te 0.31085 0.62171 0.34173 1.00000
  Te8 Te 0.50152 0.00305 0.28733 1.00000
  Te9 Te 0.71750 0.43500 0.16852 1.00000
  Te10 Te 0.04824 0.09649 0.07524 1.00000
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