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Ho5Tl6In

Alexandria ALEX

Alex-ID: agm006137693 · Space group: Immm (#71)

Basic Information

Formula
Ho5Tl6In
Alex-ID
agm006137693
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
323.45
ų
Cell a
4.9003
Å
Cell b
8.8802
Å
Cell c
8.9981
Å
α angle
119.57
°
β angle
105.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Tl6In
Tl
6.00 · 50.0%
Ho
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2887
eV/atom
Corrected total energy
-43.3243
eV
Raw total energy
-43.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
6.7093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

HoTl Ho3In5 HoTl3

Computed at

2023-08-29 01:27:23.826259

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: agm006137693).

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 agm006137693
data_agm006137693
_cell_length_a     4.90031
_cell_length_b     8.88017
_cell_length_c     8.99815
_cell_angle_alpha  119.56682
_cell_angle_beta   105.80027
_cell_angle_gamma  90.00129
_cell_volume       323.45186
_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
  Tl1 Tl 0.17095 0.42922 0.34188 1.00000
  Tl2 Tl 0.17093 0.91266 0.34188 1.00000
  Tl3 Tl 0.50000 0.26983 0.00000 1.00000
  Tl4 Tl 0.50000 0.73017 1.00000 1.00000
  Tl5 Tl 0.82907 0.08734 0.65812 1.00000
  Tl6 Tl 0.82905 0.57078 0.65812 1.00000
  Ho1 Ho 0.35844 0.85844 0.71688 1.00000
  Ho2 Ho 0.67618 0.67618 0.35236 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.32382 0.32382 0.64764 1.00000
  Ho5 Ho 0.64156 0.14156 0.28312 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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