Tl5(Hg3Sb)2

Alexandria ALEX

Alex-ID: agm005657992 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Tl5(Hg3Sb)2

Alex-ID

agm005657992

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

789.69

Å³

Cell a

4.7282

Cell b

11.7498

Cell c

14.2147

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl5(Hg3Sb)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0799

eV/atom

Formation energy

0.0702

eV/atom

Corrected total energy

-42.6582

Raw total energy

-42.6582

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

10.7037

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_67_spg55

Decomposition

Tl4Hg3 Hg Tl2Sb

Computed at

2023-06-20 22:45:41.338995

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: agm005657992).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005657992
data_agm005657992
_cell_length_a     4.72815
_cell_length_b     11.74979
_cell_length_c     14.21465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       789.69217
_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 0.50000 0.34623 0.42265 1.00000
  Tl2 Tl 0.50000 0.65377 0.57735 1.00000
  Tl3 Tl 0.50000 0.84623 0.07735 1.00000
  Tl4 Tl 0.50000 0.15377 0.92265 1.00000
  Tl5 Tl 0.50000 0.55938 0.24370 1.00000
  Tl6 Tl 0.50000 0.44062 0.75630 1.00000
  Tl7 Tl 0.50000 0.05938 0.25630 1.00000
  Tl8 Tl 0.50000 0.94062 0.74370 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.15082 0.40058 1.00000
  Hg2 Hg 0.00000 0.84918 0.59942 1.00000
  Hg3 Hg 0.00000 0.65082 0.09942 1.00000
  Hg4 Hg 0.00000 0.34918 0.90058 1.00000
  Hg5 Hg 0.50000 0.28217 0.13511 1.00000
  Hg6 Hg 0.50000 0.71783 0.86489 1.00000
  Hg7 Hg 0.50000 0.78217 0.36489 1.00000
  Hg8 Hg 0.50000 0.21783 0.63511 1.00000
  Hg9 Hg 0.00000 0.58896 0.41470 1.00000
  Hg10 Hg 0.00000 0.41104 0.58530 1.00000
  Hg11 Hg 0.00000 0.08896 0.08530 1.00000
  Hg12 Hg 0.00000 0.91104 0.91470 1.00000
  Sb1 Sb 0.00000 0.36479 0.24705 1.00000
  Sb2 Sb 0.00000 0.63521 0.75295 1.00000
  Sb3 Sb 0.00000 0.86479 0.25295 1.00000
  Sb4 Sb 0.00000 0.13521 0.74705 1.00000

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