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Ti3H9Pb2

Alexandria ALEX

Alex-ID: agm006190850 · Space group: C2/m (#12)

Basic Information

Formula
Ti3H9Pb2
Alex-ID
agm006190850
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.26
ų
Cell a
10.6670
Å
Cell b
3.8933
Å
Cell c
5.9148
Å
α angle
89.84
°
β angle
37.66
°
γ angle
100.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3H9Pb2
Pb
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2856
eV/atom
Formation energy
-0.1024
eV/atom
Corrected total energy
-61.6928
eV
Raw total energy
-61.6928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_598_spg12

Decomposition

H6Pb TiH2 Pb

Computed at

2024-02-02 12:42:43

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: agm006190850).

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 agm006190850
data_agm006190850
_cell_length_a     10.66697
_cell_length_b     3.89335
_cell_length_c     5.91478
_cell_angle_alpha  89.84080
_cell_angle_beta   37.65805
_cell_angle_gamma  100.35761
_cell_volume       143.26067
_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 0.30105 0.65104 0.91254 1.00000
  Pb2 Pb 0.69895 0.34896 0.08746 1.00000
  Ti1 Ti 0.28314 0.64168 0.42896 1.00000
  Ti2 Ti 0.99999 1.00000 0.00000 1.00000
  Ti3 Ti 0.71686 0.35832 0.57105 1.00000
  H1 H 0.93259 0.72845 0.37942 1.00000
  H2 H 0.93290 0.20268 0.37879 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.06710 0.79731 0.62121 1.00000
  H5 H 0.71071 0.85469 0.47280 1.00000
  H6 H 0.28929 0.14531 0.52720 1.00000
  H7 H 0.06741 0.27155 0.62058 1.00000
  H8 H 0.00001 0.50001 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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