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Li3Y(HoTe3)2

Alexandria ALEX

Alex-ID: agm004628985 · Space group: C2/m (#12)

Basic Information

Formula
Li3Y(HoTe3)2
Alex-ID
agm004628985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.36
ų
Cell a
7.5058
Å
Cell b
7.5058
Å
Cell c
7.4889
Å
α angle
99.62
°
β angle
99.62
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Y(HoTe3)2
Li
3.00 · 25.0%
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.2934
eV/atom
Corrected total energy
-55.7323
eV
Raw total energy
-55.7323
eV

Electronic Structure

Indirect band gap
1.0614
eV
Direct band gap
1.5804
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiYTe2 LiHoTe2

Computed at

2022-06-27 19:36:22.707579

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: agm004628985).

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 agm004628985
data_agm004628985
_cell_length_a     7.50581
_cell_length_b     7.50581
_cell_length_c     7.48888
_cell_angle_alpha  99.62027
_cell_angle_beta   99.62027
_cell_angle_gamma  120.00180
_cell_volume       344.35796
_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 0.16626 0.83374 0.50000 1.00000
  Li2 Li 0.83374 0.16626 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33329 0.66671 0.00000 1.00000
  Ho2 Ho 0.66671 0.33329 0.00000 1.00000
  Te1 Te 0.91503 0.58046 0.74525 1.00000
  Te2 Te 0.75037 0.75037 0.25485 1.00000
  Te3 Te 0.08497 0.41954 0.25475 1.00000
  Te4 Te 0.58046 0.91503 0.74525 1.00000
  Te5 Te 0.24963 0.24963 0.74515 1.00000
  Te6 Te 0.41954 0.08497 0.25475 1.00000
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