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TlGa2Hg

Alexandria ALEX

Alex-ID: agm005705114 · Space group: P2_1/m (#11)

Basic Information

Formula
TlGa2Hg
Alex-ID
agm005705114
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
193.57
ų
Cell a
4.1970
Å
Cell b
4.1956
Å
Cell c
10.9974
Å
α angle
91.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGa2Hg
Tl
2.00 · 25.0%
Ga
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-17.3291
eV
Raw total energy
-17.3291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
2.1439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_54_spg129

Decomposition

Hg Ga Tl4Hg3

Computed at

2023-07-12 02:08:45.354916

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: agm005705114).

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 agm005705114
data_agm005705114
_cell_length_a     4.19698
_cell_length_b     4.19562
_cell_length_c     10.99738
_cell_angle_alpha  91.70518
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.56645
_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 0.75000 0.73445 0.23392 1.00000
  Tl2 Tl 0.25000 0.26555 0.76608 1.00000
  Ga1 Ga 0.75000 0.24927 0.50003 1.00000
  Ga2 Ga 0.25000 0.75073 0.49997 1.00000
  Ga3 Ga 0.75000 0.76070 0.66584 1.00000
  Ga4 Ga 0.25000 0.23930 0.33416 1.00000
  Hg1 Hg 0.75000 0.75728 0.93846 1.00000
  Hg2 Hg 0.25000 0.24272 0.06154 1.00000
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