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HoTlHg6

Alexandria ALEX

Alex-ID: agm005770049 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HoTlHg6
Alex-ID
agm005770049
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.52
ų
Cell a
6.4548
Å
Cell b
6.4548
Å
Cell c
8.4469
Å
α angle
67.54
°
β angle
67.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTlHg6
Ho
1.00 · 12.5%
Tl
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
0.1017
eV/atom
Corrected total energy
-8.2971
eV
Raw total energy
-8.2971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

Tl4Hg3 HoHg3 Hg

Computed at

2023-07-24 21:56:14.952907

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: agm005770049).

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 agm005770049
data_agm005770049
_cell_length_a     6.45476
_cell_length_b     6.45476
_cell_length_c     8.44690
_cell_angle_alpha  67.53748
_cell_angle_beta   67.53748
_cell_angle_gamma  60.00001
_cell_volume       273.51514
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.07464 0.07464 0.30004 1.00000
  Hg2 Hg 0.07464 0.55067 0.30004 1.00000
  Hg3 Hg 0.44933 0.92536 0.69996 1.00000
  Hg4 Hg 0.92536 0.44933 0.69996 1.00000
  Hg5 Hg 0.92536 0.92536 0.69996 1.00000
  Hg6 Hg 0.55067 0.07464 0.30004 1.00000
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