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Ho3TlHg2

Alexandria ALEX

Alex-ID: agm040492285 · Space group: P-3m1 (#164)

Basic Information

Formula
Ho3TlHg2
Alex-ID
agm040492285
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
311.93
ų
Cell a
5.2769
Å
Cell b
5.2769
Å
Cell c
12.9348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TlHg2
Ho
6.00 · 50.0%
Tl
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.4054
eV/atom
Corrected total energy
-38.5117
eV
Raw total energy
-38.5117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.5324
Total magnetisation
0.0112
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Ho4TlHg3 Ho3Tl2Hg

Computed at

2025-01-04 09:02:56

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: agm040492285).

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 agm040492285
data_agm040492285
_cell_length_a     5.27694
_cell_length_b     5.27694
_cell_length_c     12.93485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.92947
_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 0.33333 0.66667 0.41551 1.00000
  Ho2 Ho 0.66667 0.33333 0.08040 1.00000
  Ho3 Ho 0.00000 0.00000 0.75391 1.00000
  Ho4 Ho 0.00000 0.00000 0.24609 1.00000
  Ho5 Ho 0.33333 0.66667 0.91960 1.00000
  Ho6 Ho 0.66667 0.33333 0.58449 1.00000
  Tl1 Tl 0.33333 0.66667 0.66595 1.00000
  Tl2 Tl 0.66667 0.33333 0.33405 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.16502 1.00000
  Hg3 Hg 0.66667 0.33333 0.83498 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
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