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Ho2TmTlHg4

Alexandria ALEX

Alex-ID: agm032010653 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ho2TmTlHg4
Alex-ID
agm032010653
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.64
ų
Cell a
9.2083
Å
Cell b
9.2083
Å
Cell c
9.2083
Å
α angle
32.52
°
β angle
32.52
°
γ angle
32.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TmTlHg4
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Tl
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-20.3044
eV
Raw total energy
-20.3044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tm3Hg4 Ho3Hg5 HoTl3 TmHg

Computed at

2025-02-05 10:10:06

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: agm032010653).

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 agm032010653
data_agm032010653
_cell_length_a     9.20832
_cell_length_b     9.20832
_cell_length_c     9.20832
_cell_angle_alpha  32.51842
_cell_angle_beta   32.51842
_cell_angle_gamma  32.51842
_cell_volume       200.64310
_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 0.24310 0.24310 0.24310 1.00000
  Ho2 Ho 0.75690 0.75690 0.75690 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.63310 0.63310 0.63310 1.00000
  Hg2 Hg 0.11921 0.11921 0.11921 1.00000
  Hg3 Hg 0.88079 0.88079 0.88079 1.00000
  Hg4 Hg 0.36690 0.36690 0.36690 1.00000
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