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Ho12Tl4Ge

Alexandria ALEX

Alex-ID: agm099679441 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho12Tl4Ge
Alex-ID
agm099679441
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
491.47
ų
Cell a
9.7876
Å
Cell b
9.7876
Å
Cell c
5.1303
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Tl4Ge
Ho
12.00 · 70.6%
Tl
4.00 · 23.5%
Ge
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.1611
eV/atom
Corrected total energy
-71.7638
eV
Raw total energy
-71.7638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.7174
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Ho9Tl4 Ho5Ge3 Ho

Computed at

2025-04-15 13:59:32

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: agm099679441).

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 agm099679441
data_agm099679441
_cell_length_a     9.78759
_cell_length_b     9.78759
_cell_length_c     5.13033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.46973
_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 0.50000 0.22426 0.50000 1.00000
  Ho2 Ho 0.00000 0.24105 0.50000 1.00000
  Ho3 Ho 0.50000 0.77574 0.50000 1.00000
  Ho4 Ho 0.00000 0.75895 0.50000 1.00000
  Ho5 Ho 0.22426 0.50000 0.50000 1.00000
  Ho6 Ho 0.77574 0.50000 0.50000 1.00000
  Ho7 Ho 0.24105 0.00000 0.50000 1.00000
  Ho8 Ho 0.75895 0.00000 0.50000 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.50000 0.00000 1.00000
  Ho11 Ho 0.50000 0.00000 0.00000 1.00000
  Ho12 Ho 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25020 0.25020 0.00000 1.00000
  Tl2 Tl 0.74980 0.25020 0.00000 1.00000
  Tl3 Tl 0.25020 0.74980 0.00000 1.00000
  Tl4 Tl 0.74980 0.74980 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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