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Tm5Hg6Pb

Alexandria ALEX

Alex-ID: agm006116768 · Space group: Cmmm (#65)

Basic Information

Formula
Tm5Hg6Pb
Alex-ID
agm006116768
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
299.92
ų
Cell a
5.1876
Å
Cell b
7.4458
Å
Cell c
8.1865
Å
α angle
90.00
°
β angle
71.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Hg6Pb
Pb
1.00 · 8.3%
Tm
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.3763
eV/atom
Corrected total energy
-32.7470
eV
Raw total energy
-32.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tm3Hg4 Tm5Pb4 Tm3Hg5

Computed at

2023-09-11 00:33:52.572009

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: agm006116768).

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 agm006116768
data_agm006116768
_cell_length_a     5.18756
_cell_length_b     7.44583
_cell_length_c     8.18646
_cell_angle_alpha  90.00000
_cell_angle_beta   71.52820
_cell_angle_gamma  89.99997
_cell_volume       299.91691
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.67007 0.50000 0.65985 1.00000
  Tm2 Tm 0.34452 0.00000 0.31096 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.65548 1.00000 0.68904 1.00000
  Tm5 Tm 0.32993 0.50000 0.34015 1.00000
  Hg1 Hg 0.82656 0.75247 0.34689 1.00000
  Hg2 Hg 0.82656 0.24753 0.34689 1.00000
  Hg3 Hg 0.50000 0.27154 1.00000 1.00000
  Hg4 Hg 0.50000 0.72846 0.00000 1.00000
  Hg5 Hg 0.17344 0.75247 0.65311 1.00000
  Hg6 Hg 0.17344 0.24753 0.65311 1.00000
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