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Tl3HgRh

Alexandria ALEX

Alex-ID: agm003136248 · Space group: P1 (#1)

Basic Information

Formula
Tl3HgRh
Alex-ID
agm003136248
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
271.62
ų
Cell a
5.3652
Å
Cell b
5.3816
Å
Cell c
9.7332
Å
α angle
98.85
°
β angle
82.28
°
γ angle
82.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3HgRh
Tl
6.00 · 60.0%
Rh
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
0.0554
eV/atom
Corrected total energy
-29.0686
eV
Raw total energy
-29.0686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
5.7497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2135_spg2

Decomposition

Tl3HgRh

Computed at

2016-06-04 11:21:11

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: agm003136248).

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 agm003136248
data_agm003136248
_cell_length_a     5.36525
_cell_length_b     5.38158
_cell_length_c     9.73320
_cell_angle_alpha  98.85289
_cell_angle_beta   82.28443
_cell_angle_gamma  82.17850
_cell_volume       271.62084
_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
  Tl1 Tl 0.25919 0.82092 0.64831 1.00000
  Tl2 Tl 0.82212 0.74121 0.40079 1.00000
  Tl3 Tl 0.40620 0.13065 0.94195 1.00000
  Tl4 Tl 0.76478 0.31776 0.66113 1.00000
  Tl5 Tl 0.91891 0.65105 0.94381 1.00000
  Tl6 Tl 0.36995 0.68595 0.18053 1.00000
  Rh1 Rh 0.74749 0.82663 0.69088 1.00000
  Rh2 Rh 0.91076 0.14866 0.92395 1.00000
  Hg1 Hg 0.84362 0.19961 0.21252 1.00000
  Hg2 Hg 0.31292 0.24205 0.41662 1.00000
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