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Ho6Tl5H

Alexandria ALEX

Alex-ID: agm003676734 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Tl5H
Alex-ID
agm003676734
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.40
ų
Cell a
9.2274
Å
Cell b
6.5769
Å
Cell c
6.4457
Å
α angle
59.32
°
β angle
84.95
°
γ angle
80.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tl5H
Ho
6.00 · 50.0%
Tl
5.00 · 41.7%
H
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2220
eV/atom
Formation energy
-0.1706
eV/atom
Corrected total energy
-44.5899
eV
Raw total energy
-44.5899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.3087
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

HoTl Ho2TlH2 Ho5Tl4

Computed at

2022-04-09 21:50:55.161172

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: agm003676734).

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 agm003676734
data_agm003676734
_cell_length_a     9.22739
_cell_length_b     6.57695
_cell_length_c     6.44573
_cell_angle_alpha  59.32426
_cell_angle_beta   84.95085
_cell_angle_gamma  80.06628
_cell_volume       331.39656
_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 0.74008 0.10838 0.34409 1.00000
  Ho2 Ho 0.25992 0.54753 0.34409 1.00000
  Ho3 Ho 0.16266 0.19713 0.00000 1.00000
  Ho4 Ho 0.83734 0.80287 1.00000 1.00000
  Ho5 Ho 0.74008 0.45247 0.65591 1.00000
  Ho6 Ho 0.25992 0.89162 0.65591 1.00000
  Tl1 Tl 0.50000 0.14061 0.71878 1.00000
  Tl2 Tl 0.00000 0.28917 0.42166 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 1.00000 0.71083 0.57834 1.00000
  Tl5 Tl 0.50000 0.85939 0.28122 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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