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Ho(Tl4Se3)2

Alexandria ALEX

Alex-ID: agm072883274 · Space group: R-3 (#148)

Basic Information

Formula
Ho(Tl4Se3)2
Alex-ID
agm072883274
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
471.54
ų
Cell a
8.7421
Å
Cell b
8.7421
Å
Cell c
8.7421
Å
α angle
59.92
°
β angle
59.92
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Tl4Se3)2
Ho
1.00 · 6.7%
Tl
8.00 · 53.3%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-0.5679
eV/atom
Corrected total energy
-52.9707
eV
Raw total energy
-52.9707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Tl2Se5 Ho(TlSe)3 Tl2Se

Computed at

2024-10-07 07:02:48.656472

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: agm072883274).

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 agm072883274
data_agm072883274
_cell_length_a     8.74208
_cell_length_b     8.74208
_cell_length_c     8.74208
_cell_angle_alpha  59.91751
_cell_angle_beta   59.91751
_cell_angle_gamma  59.91751
_cell_volume       471.53666
_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 0.65027 0.65027 0.65027 1.00000
  Tl2 Tl 0.34973 0.34973 0.34973 1.00000
  Tl3 Tl 0.76065 0.03085 0.54326 1.00000
  Tl4 Tl 0.03085 0.54326 0.76065 1.00000
  Tl5 Tl 0.54326 0.76065 0.03085 1.00000
  Tl6 Tl 0.23935 0.96915 0.45674 1.00000
  Tl7 Tl 0.96915 0.45674 0.23935 1.00000
  Tl8 Tl 0.45674 0.23935 0.96915 1.00000
  Se1 Se 0.23182 0.69324 0.84626 1.00000
  Se2 Se 0.69324 0.84626 0.23182 1.00000
  Se3 Se 0.84626 0.23182 0.69324 1.00000
  Se4 Se 0.76818 0.30676 0.15374 1.00000
  Se5 Se 0.30676 0.15374 0.76818 1.00000
  Se6 Se 0.15374 0.76818 0.30676 1.00000
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