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Ti2HgPb

Alexandria ALEX

Alex-ID: agm005104016 · Space group: R3m (#160)

Basic Information

Formula
Ti2HgPb
Alex-ID
agm005104016
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
83.59
ų
Cell a
3.2030
Å
Cell b
3.2030
Å
Cell c
9.5885
Å
α angle
80.35
°
β angle
80.35
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2HgPb
Ti
2.00 · 50.0%
Hg
1.00 · 25.0%
Pb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2609
eV/atom
Formation energy
0.2029
eV/atom
Corrected total energy
-19.0473
eV
Raw total energy
-19.0473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
4.3185
Total magnetisation
1.6550
μB

Additional Information

Prototype ID

ABC2_900_spg160

Decomposition

Ti3Hg Pb Hg

Computed at

2022-07-08 08:15:28.333851

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: agm005104016).

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 agm005104016
data_agm005104016
_cell_length_a     3.20301
_cell_length_b     3.20301
_cell_length_c     9.58849
_cell_angle_alpha  80.35078
_cell_angle_beta   80.35078
_cell_angle_gamma  60.00743
_cell_volume       83.58676
_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
  Ti1 Ti 0.08503 0.08503 0.74409 1.00000
  Ti2 Ti 0.24814 0.24814 0.25617 1.00000
  Hg1 Hg 0.49998 0.49998 0.50020 1.00000
  Pb1 Pb 0.66685 0.66685 0.99953 1.00000
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