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Ti5HPb4

Alexandria ALEX

Alex-ID: agm003658801 · Space group: I4 (#79)

Basic Information

Formula
Ti5HPb4
Alex-ID
agm003658801
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
201.07
ų
Cell a
5.5396
Å
Cell b
6.6309
Å
Cell c
6.6309
Å
α angle
79.95
°
β angle
65.31
°
γ angle
65.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5HPb4
Ti
5.00 · 50.0%
H
1.00 · 10.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2906
eV/atom
Formation energy
0.1574
eV/atom
Corrected total energy
-55.9738
eV
Raw total energy
-55.9738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9326
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB4C5_223_spg107

Decomposition

Ti3HPb Pb Ti3Pb

Computed at

2022-04-06 15:09:26.028880

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: agm003658801).

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 agm003658801
data_agm003658801
_cell_length_a     5.53963
_cell_length_b     6.63093
_cell_length_c     6.63093
_cell_angle_alpha  79.95146
_cell_angle_beta   65.30985
_cell_angle_gamma  65.30985
_cell_volume       201.07424
_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 0.89877 0.31002 0.90021 1.00000
  Ti2 Ti 0.20879 0.90021 0.68998 1.00000
  Ti3 Ti 0.79898 0.09979 0.31002 1.00000
  Ti4 Ti 0.10900 0.68998 0.09979 1.00000
  Ti5 Ti 0.39892 1.00000 1.00000 1.00000
  H1 H 0.05757 0.00000 0.00000 1.00000
  Pb1 Pb 0.44733 0.38821 0.73627 1.00000
  Pb2 Pb 0.83553 0.73627 0.61179 1.00000
  Pb3 Pb 0.18360 0.26373 0.38821 1.00000
  Pb4 Pb 0.57181 0.61179 0.26373 1.00000
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