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TmIn2Hg6Pb

Alexandria ALEX

Alex-ID: agm004947014 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TmIn2Hg6Pb
Alex-ID
agm004947014
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
529.91
ų
Cell a
9.5440
Å
Cell b
9.5440
Å
Cell c
8.5744
Å
α angle
106.18
°
β angle
106.18
°
γ angle
123.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmIn2Hg6Pb
Tm
2.00 · 10.0%
In
4.00 · 20.0%
Hg
12.00 · 60.0%
Pb
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.0530
eV/atom
Corrected total energy
-32.8287
eV
Raw total energy
-32.8287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1449_spg15

Decomposition

TmHg3 TmIn3 Pb Hg

Computed at

2022-07-23 23:32:12.452396

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: agm004947014).

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 agm004947014
data_agm004947014
_cell_length_a     9.54400
_cell_length_b     9.54400
_cell_length_c     8.57445
_cell_angle_alpha  106.18103
_cell_angle_beta   106.18103
_cell_angle_gamma  123.17160
_cell_volume       529.90955
_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 0.55107 0.44893 0.25000 1.00000
  Tm2 Tm 0.44893 0.55107 0.75000 1.00000
  In1 In 0.44228 0.19786 0.76747 1.00000
  In2 In 0.80214 0.55772 0.73253 1.00000
  In3 In 0.55772 0.80214 0.23253 1.00000
  In4 In 0.19786 0.44228 0.26747 1.00000
  Hg1 Hg 0.80394 0.36647 0.14540 1.00000
  Hg2 Hg 0.63353 0.19606 0.35460 1.00000
  Hg3 Hg 0.19606 0.63353 0.85460 1.00000
  Hg4 Hg 0.36647 0.80394 0.64540 1.00000
  Hg5 Hg 0.21325 0.99246 0.97449 1.00000
  Hg6 Hg 0.00754 0.78675 0.52551 1.00000
  Hg7 Hg 0.78675 0.00754 0.02551 1.00000
  Hg8 Hg 0.99246 0.21325 0.47449 1.00000
  Hg9 Hg 0.71228 0.80697 0.61275 1.00000
  Hg10 Hg 0.19303 0.28772 0.88725 1.00000
  Hg11 Hg 0.28772 0.19303 0.38725 1.00000
  Hg12 Hg 0.80697 0.71228 0.11275 1.00000
  Pb1 Pb 0.20700 0.79300 0.25000 1.00000
  Pb2 Pb 0.79300 0.20700 0.75000 1.00000
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