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Tl2GaHg

Alexandria ALEX

Alex-ID: agm005652415 · Space group: Pm (#6)

Basic Information

Formula
Tl2GaHg
Alex-ID
agm005652415
Elements
3
Sites
4
Space group
Pm (#6)
Crystal system
monoclinic
Volume
110.56
ų
Cell a
3.6488
Å
Cell b
3.3909
Å
Cell c
9.7942
Å
α angle
90.06
°
β angle
90.03
°
γ angle
65.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2GaHg
Tl
2.00 · 50.0%
Ga
1.00 · 25.0%
Hg
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
0.0973
eV/atom
Corrected total energy
-7.7336
eV
Raw total energy
-7.7336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_22_spg65

Decomposition

Tl Ga Tl4Hg3

Computed at

2023-07-14 16:42:58.449127

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: agm005652415).

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 agm005652415
data_agm005652415
_cell_length_a     3.64879
_cell_length_b     3.39092
_cell_length_c     9.79423
_cell_angle_alpha  90.06366
_cell_angle_beta   90.03333
_cell_angle_gamma  65.82883
_cell_volume       110.55696
_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 0.76880 0.03493 0.55026 1.00000
  Tl2 Tl 0.76919 0.03627 0.07618 1.00000
  Ga1 Ga 0.16949 0.38382 0.31314 1.00000
  Hg1 Hg 0.18703 0.36128 0.81321 1.00000
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