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Tm4Hg2Pb3

Alexandria ALEX

Alex-ID: agm005644557 · Space group: C2/m (#12)

Basic Information

Formula
Tm4Hg2Pb3
Alex-ID
agm005644557
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.75
ų
Cell a
4.8331
Å
Cell b
5.3771
Å
Cell c
10.5507
Å
α angle
96.85
°
β angle
90.00
°
γ angle
116.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Hg2Pb3
Tm
4.00 · 44.4%
Hg
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.2997
eV/atom
Corrected total energy
-32.4301
eV
Raw total energy
-32.4301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
6.4725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Tm2HgPb3 Tm3Hg5 TmPb

Computed at

2023-06-29 05:39:56.994204

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: agm005644557).

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 agm005644557
data_agm005644557
_cell_length_a     4.83310
_cell_length_b     5.37712
_cell_length_c     10.55073
_cell_angle_alpha  96.84827
_cell_angle_beta   90.00000
_cell_angle_gamma  116.70609
_cell_volume       242.75189
_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 0.32981 0.65962 0.11336 1.00000
  Tm2 Tm 0.99964 0.99928 0.67159 1.00000
  Tm3 Tm 0.00036 0.00072 0.32841 1.00000
  Tm4 Tm 0.67019 0.34038 0.88664 1.00000
  Hg1 Hg 0.65669 0.31339 0.21140 1.00000
  Hg2 Hg 0.34331 0.68661 0.78860 1.00000
  Pb1 Pb 0.66392 0.32784 0.56046 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.33608 0.67216 0.43954 1.00000
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