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Ho12Tl5In2

Alexandria ALEX

Alex-ID: agm003371367 · Space group: C2/m (#12)

Basic Information

Formula
Ho12Tl5In2
Alex-ID
agm003371367
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
567.32
ų
Cell a
7.2212
Å
Cell b
9.3261
Å
Cell c
9.2138
Å
α angle
83.15
°
β angle
90.00
°
γ angle
112.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Tl5In2
Ho
12.00 · 63.2%
Tl
5.00 · 26.3%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
-0.0982
eV/atom
Corrected total energy
-74.1791
eV
Raw total energy
-74.1791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7093
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Ho5In3 Ho5Tl3 Ho2In

Computed at

2022-02-06 23:19:29.075593

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: agm003371367).

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 agm003371367
data_agm003371367
_cell_length_a     7.22120
_cell_length_b     9.32614
_cell_length_c     9.21376
_cell_angle_alpha  83.15445
_cell_angle_beta   90.00000
_cell_angle_gamma  112.77716
_cell_volume       567.31949
_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 0.95754 0.91507 0.19866 1.00000
  Ho2 Ho 0.07915 0.67694 0.91098 1.00000
  Ho3 Ho 0.59779 0.67694 0.91098 1.00000
  Ho4 Ho 0.10480 0.69985 0.50499 1.00000
  Ho5 Ho 0.59505 0.69985 0.50499 1.00000
  Ho6 Ho 0.49188 0.98376 0.68847 1.00000
  Ho7 Ho 0.50812 0.01624 0.31153 1.00000
  Ho8 Ho 0.89520 0.30015 0.49501 1.00000
  Ho9 Ho 0.40495 0.30015 0.49501 1.00000
  Ho10 Ho 0.92085 0.32306 0.08902 1.00000
  Ho11 Ho 0.40221 0.32306 0.08902 1.00000
  Ho12 Ho 0.04246 0.08493 0.80134 1.00000
  Tl1 Tl 0.22838 0.45676 0.74727 1.00000
  Tl2 Tl 0.30565 0.61130 0.22962 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.69435 0.38870 0.77038 1.00000
  Tl5 Tl 0.77162 0.54324 0.25273 1.00000
  In1 In 0.68602 0.00000 0.00000 1.00000
  In2 In 0.31398 1.00000 1.00000 1.00000
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