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Ho8Tl6Si

Alexandria ALEX

Alex-ID: agm072621152 · Space group: R-3 (#148)

Basic Information

Formula
Ho8Tl6Si
Alex-ID
agm072621152
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
442.53
ų
Cell a
7.9383
Å
Cell b
7.9383
Å
Cell c
7.9383
Å
α angle
72.47
°
β angle
72.47
°
γ angle
72.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Tl6Si
Ho
8.00 · 53.3%
Tl
6.00 · 40.0%
Si
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-60.1045
eV
Raw total energy
-60.1045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
14.4888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

HoTl Ho5Tl4 HoSi

Computed at

2024-10-07 07:39:44.655350

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: agm072621152).

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 agm072621152
data_agm072621152
_cell_length_a     7.93831
_cell_length_b     7.93831
_cell_length_c     7.93831
_cell_angle_alpha  72.47346
_cell_angle_beta   72.47346
_cell_angle_gamma  72.47346
_cell_volume       442.52831
_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
  Ho1 Ho 0.69977 0.69977 0.69977 1.00000
  Ho2 Ho 0.30023 0.30023 0.30023 1.00000
  Ho3 Ho 0.15127 0.66408 0.91202 1.00000
  Ho4 Ho 0.66408 0.91202 0.15127 1.00000
  Ho5 Ho 0.91202 0.15127 0.66408 1.00000
  Ho6 Ho 0.84873 0.33592 0.08798 1.00000
  Ho7 Ho 0.33592 0.08798 0.84873 1.00000
  Ho8 Ho 0.08798 0.84873 0.33592 1.00000
  Tl1 Tl 0.89638 0.53927 0.33928 1.00000
  Tl2 Tl 0.53927 0.33928 0.89638 1.00000
  Tl3 Tl 0.33928 0.89638 0.53927 1.00000
  Tl4 Tl 0.10362 0.46073 0.66072 1.00000
  Tl5 Tl 0.46073 0.66072 0.10362 1.00000
  Tl6 Tl 0.66072 0.10362 0.46073 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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