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Tm6Hg2Te3Pb

Alexandria ALEX

Alex-ID: agm004615233 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Hg2Te3Pb
Alex-ID
agm004615233
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.68
ų
Cell a
4.2132
Å
Cell b
8.8524
Å
Cell c
9.9496
Å
α angle
110.46
°
β angle
102.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Hg2Te3Pb
Tm
6.00 · 50.0%
Hg
2.00 · 16.7%
Te
3.00 · 25.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.8147
eV/atom
Corrected total energy
-50.4604
eV
Raw total energy
-50.4604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0976
eV
DOS at Fermi level
5.3861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

Tm5Te6 Tm3Te2Pb TmHg Tm5Pb3

Computed at

2022-06-30 07:08:39.431157

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: agm004615233).

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 agm004615233
data_agm004615233
_cell_length_a     4.21325
_cell_length_b     8.85237
_cell_length_c     9.94959
_cell_angle_alpha  110.46174
_cell_angle_beta   102.22374
_cell_angle_gamma  90.00000
_cell_volume       338.68432
_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
  Tm1 Tm 0.32890 0.86822 0.65780 1.00000
  Tm2 Tm 0.66336 0.61709 0.32672 1.00000
  Tm3 Tm 0.67110 0.13178 0.34220 1.00000
  Tm4 Tm 0.01256 0.25568 0.02511 1.00000
  Tm5 Tm 0.98744 0.74432 0.97489 1.00000
  Tm6 Tm 0.33664 0.38291 0.67328 1.00000
  Hg1 Hg 0.81513 0.60842 0.63027 1.00000
  Hg2 Hg 0.18487 0.39158 0.36973 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83906 0.13397 0.67812 1.00000
  Te3 Te 0.16094 0.86603 0.32188 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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