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Ho(Tl3Bi4)2

Alexandria ALEX

Alex-ID: agm072575399 · Space group: R-3 (#148)

Basic Information

Formula
Ho(Tl3Bi4)2
Alex-ID
agm072575399
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
512.56
ų
Cell a
8.3015
Å
Cell b
8.3015
Å
Cell c
8.3015
Å
α angle
73.45
°
β angle
73.45
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Tl3Bi4)2
Ho
1.00 · 6.7%
Tl
6.00 · 40.0%
Bi
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.0628
eV/atom
Corrected total energy
-50.7659
eV
Raw total energy
-50.7659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_113_spg148

Decomposition

Tl2Bi Bi HoBi

Computed at

2024-10-06 12:28:58.442825

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: agm072575399).

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 agm072575399
data_agm072575399
_cell_length_a     8.30149
_cell_length_b     8.30149
_cell_length_c     8.30149
_cell_angle_alpha  73.44529
_cell_angle_beta   73.44529
_cell_angle_gamma  73.44529
_cell_volume       512.56171
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.18967 0.63398 0.43625 1.00000
  Tl2 Tl 0.43625 0.18967 0.63398 1.00000
  Tl3 Tl 0.63398 0.43625 0.18967 1.00000
  Tl4 Tl 0.81033 0.36602 0.56375 1.00000
  Tl5 Tl 0.56375 0.81033 0.36602 1.00000
  Tl6 Tl 0.36602 0.56375 0.81033 1.00000
  Bi1 Bi 0.18847 0.18847 0.18847 1.00000
  Bi2 Bi 0.81153 0.81153 0.81153 1.00000
  Bi3 Bi 0.84495 0.01719 0.39996 1.00000
  Bi4 Bi 0.39996 0.84495 0.01719 1.00000
  Bi5 Bi 0.01719 0.39996 0.84495 1.00000
  Bi6 Bi 0.15505 0.98281 0.60004 1.00000
  Bi7 Bi 0.60004 0.15505 0.98281 1.00000
  Bi8 Bi 0.98281 0.60004 0.15505 1.00000
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