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Tl2Hg2H5

Alexandria ALEX

Alex-ID: agm007137630 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Tl2Hg2H5
Alex-ID
agm007137630
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
305.92
ų
Cell a
11.3634
Å
Cell b
11.3634
Å
Cell c
11.3634
Å
α angle
155.13
°
β angle
150.23
°
γ angle
39.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg2H5
Tl
4.00 · 22.2%
Hg
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3834
eV/atom
Formation energy
0.3321
eV/atom
Corrected total energy
-37.3292
eV
Raw total energy
-37.3292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
2.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_562_spg46

Decomposition

HgH4 Tl Tl4Hg3

Computed at

2024-08-14 02:59:21.782260

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: agm007137630).

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 agm007137630
data_agm007137630
_cell_length_a     11.36343
_cell_length_b     11.36343
_cell_length_c     11.36343
_cell_angle_alpha  155.12606
_cell_angle_beta   150.23040
_cell_angle_gamma  39.17098
_cell_volume       305.91792
_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 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.25000 0.72584 0.47584 1.00000
  Tl4 Tl 0.75000 0.27416 0.52416 1.00000
  Hg1 Hg 0.60303 0.58816 0.98514 1.00000
  Hg2 Hg 0.39697 0.41184 0.01486 1.00000
  Hg3 Hg 0.10303 0.11789 0.01486 1.00000
  Hg4 Hg 0.89697 0.88211 0.98514 1.00000
  H1 H 0.65771 0.15771 0.00000 1.00000
  H2 H 0.84229 0.84229 0.50000 1.00000
  H3 H 0.15771 0.15771 0.50000 1.00000
  H4 H 0.34229 0.84229 0.00000 1.00000
  H5 H 0.16865 0.42218 0.25353 1.00000
  H6 H 0.83135 0.57782 0.74647 1.00000
  H7 H 0.66865 0.41511 0.74647 1.00000
  H8 H 0.33135 0.58489 0.25353 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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