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TmHgPb

Alexandria ALEX

Alex-ID: agm005648309 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TmHgPb
Alex-ID
agm005648309
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
316.00
ų
Cell a
4.6748
Å
Cell b
4.3418
Å
Cell c
15.5692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHgPb
Tm
4.00 · 33.3%
Hg
4.00 · 33.3%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.3003
eV/atom
Corrected total energy
-37.7663
eV
Raw total energy
-37.7663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0671
eV
DOS at Fermi level
6.9758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2595_spg63

Decomposition

Tm2(HgPb)3 Tm2HgPb3 Tm3Hg5

Computed at

2023-06-18 13:43:58.198591

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: agm005648309).

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 agm005648309
data_agm005648309
_cell_length_a     4.67476
_cell_length_b     4.34177
_cell_length_c     15.56917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.00319
_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 0.00043 0.25000 0.90135 1.00000
  Tm2 Tm 0.50043 0.75000 0.59865 1.00000
  Tm3 Tm 0.49957 0.25000 0.40135 1.00000
  Tm4 Tm 0.99957 0.75000 0.09865 1.00000
  Hg1 Hg 0.50062 0.25000 0.75579 1.00000
  Hg2 Hg 0.00062 0.75000 0.74421 1.00000
  Hg3 Hg 0.99938 0.25000 0.25579 1.00000
  Hg4 Hg 0.49938 0.75000 0.24421 1.00000
  Pb1 Pb 0.50045 0.75000 0.92186 1.00000
  Pb2 Pb 0.00045 0.25000 0.57814 1.00000
  Pb3 Pb 0.99955 0.75000 0.42186 1.00000
  Pb4 Pb 0.49955 0.25000 0.07814 1.00000
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