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Tl4Hg7

Alexandria ALEX

Alex-ID: agm010044336 · Space group: C2/m (#12)

Basic Information

Formula
Tl4Hg7
Alex-ID
agm010044336
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.50
ų
Cell a
3.5746
Å
Cell b
3.5773
Å
Cell c
24.6062
Å
α angle
91.07
°
β angle
91.19
°
γ angle
85.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Hg7
Tl
4.00 · 36.4%
Hg
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-11.7285
eV
Raw total energy
-11.7285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0714
eV
DOS at Fermi level
4.4610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_309_spg139

Decomposition

Tl4Hg3 Hg

Computed at

2024-03-26 02:15:26.709496

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: agm010044336).

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 agm010044336
data_agm010044336
_cell_length_a     3.57457
_cell_length_b     3.57733
_cell_length_c     24.60618
_cell_angle_alpha  91.06679
_cell_angle_beta   91.18607
_cell_angle_gamma  85.34274
_cell_volume       313.49809
_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 0.92213 0.91237 0.81965 1.00000
  Tl2 Tl 0.72663 0.72897 0.44792 1.00000
  Tl3 Tl 0.27337 0.27103 0.55208 1.00000
  Tl4 Tl 0.07787 0.08763 0.18035 1.00000
  Hg1 Hg 0.45425 0.44879 0.91400 1.00000
  Hg2 Hg 0.54575 0.55121 0.08600 1.00000
  Hg3 Hg 0.17621 0.18143 0.35709 1.00000
  Hg4 Hg 0.82379 0.81857 0.64291 1.00000
  Hg5 Hg 0.37890 0.37013 0.72623 1.00000
  Hg6 Hg 0.62110 0.62987 0.27377 1.00000
  Hg7 Hg 0.00000 0.00000 0.00000 1.00000
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