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Li5(HoTl2)2

Alexandria ALEX

Alex-ID: agm005674152 · Space group: Fmmm (#69)

Basic Information

Formula
Li5(HoTl2)2
Alex-ID
agm005674152
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
261.66
ų
Cell a
6.1692
Å
Cell b
5.5859
Å
Cell c
9.6159
Å
α angle
79.80
°
β angle
71.29
°
γ angle
56.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(HoTl2)2
Li
5.00 · 45.5%
Ho
2.00 · 18.2%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.1022
eV/atom
Corrected total energy
-29.3150
eV
Raw total energy
-29.3150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Li8Tl3 LiHoTl2 LiHoTl

Computed at

2023-06-22 01:29:31.794048

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: agm005674152).

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 agm005674152
data_agm005674152
_cell_length_a     6.16922
_cell_length_b     5.58591
_cell_length_c     9.61586
_cell_angle_alpha  79.79673
_cell_angle_beta   71.28968
_cell_angle_gamma  56.48105
_cell_volume       261.66417
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.25000 0.50000 0.50000 1.00000
  Li5 Li 0.75000 0.50000 0.50000 1.00000
  Ho1 Ho 0.88067 0.00000 0.23866 1.00000
  Ho2 Ho 0.11933 1.00000 0.76134 1.00000
  Tl1 Tl 0.79190 0.67598 0.74021 1.00000
  Tl2 Tl 0.20810 0.32402 0.25979 1.00000
  Tl3 Tl 0.53211 0.67598 0.25979 1.00000
  Tl4 Tl 0.46789 0.32402 0.74021 1.00000
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