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TlInHg5Pb2

Alexandria ALEX

Alex-ID: agm005162945 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
TlInHg5Pb2
Alex-ID
agm005162945
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
501.07
ų
Cell a
4.6485
Å
Cell b
8.1765
Å
Cell c
13.7504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInHg5Pb2
Tl
2.00 · 11.1%
In
2.00 · 11.1%
Hg
10.00 · 55.6%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
0.0664
eV/atom
Corrected total energy
-27.5196
eV
Raw total energy
-27.5196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0808
eV
DOS at Fermi level
6.9696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_227_spg36

Decomposition

Tl2Pb7 Hg In TlPb

Computed at

2023-01-08 01:46:06.533525

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: agm005162945).

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 agm005162945
data_agm005162945
_cell_length_a     4.64851
_cell_length_b     8.17653
_cell_length_c     13.75038
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.51457
_cell_volume       501.07389
_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 0.74728 0.49455 0.43089 1.00000
  Tl2 Tl 0.25272 0.50545 0.93089 1.00000
  In1 In 0.58457 0.16914 0.93426 1.00000
  In2 In 0.41543 0.83086 0.43426 1.00000
  Hg1 Hg 0.42006 0.84013 0.08672 1.00000
  Hg2 Hg 0.74974 0.49948 0.75957 1.00000
  Hg3 Hg 0.42367 0.84733 0.75227 1.00000
  Hg4 Hg 0.25913 0.51826 0.59993 1.00000
  Hg5 Hg 0.91851 0.83702 0.59445 1.00000
  Hg6 Hg 0.57994 0.15987 0.58672 1.00000
  Hg7 Hg 0.25026 0.50052 0.25957 1.00000
  Hg8 Hg 0.57633 0.15267 0.25227 1.00000
  Hg9 Hg 0.74087 0.48174 0.09993 1.00000
  Hg10 Hg 0.08149 0.16298 0.09445 1.00000
  Pb1 Pb 0.92304 0.84609 0.91494 1.00000
  Pb2 Pb 0.08937 0.17874 0.75095 1.00000
  Pb3 Pb 0.07696 0.15391 0.41494 1.00000
  Pb4 Pb 0.91063 0.82126 0.25095 1.00000
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