Navigation

HEAS Data Platform · Materials Science Database

Ti3HPb2

Alexandria ALEX

Alex-ID: agm003416005 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3HPb2
Alex-ID
agm003416005
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.24
ų
Cell a
5.6300
Å
Cell b
6.3798
Å
Cell c
6.3798
Å
α angle
106.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3HPb2
Ti
6.00 · 50.0%
H
2.00 · 16.7%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2289
eV/atom
Formation energy
0.0357
eV/atom
Corrected total energy
-68.2539
eV
Raw total energy
-68.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
13.1747
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2_spg63

Decomposition

Ti3HPb Pb

Computed at

2022-02-13 08:56:34.128052

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: agm003416005).

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 agm003416005
data_agm003416005
_cell_length_a     5.62999
_cell_length_b     6.37977
_cell_length_c     6.37977
_cell_angle_alpha  106.90692
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.24462
_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 0.51127 0.13291 0.86713 1.00000
  Ti2 Ti 0.01127 0.13287 0.86709 1.00000
  Ti3 Ti 0.26146 0.30699 0.30699 1.00000
  Ti4 Ti 0.76146 0.69301 0.69301 1.00000
  Ti5 Ti 0.01127 0.86709 0.13287 1.00000
  Ti6 Ti 0.51127 0.86713 0.13291 1.00000
  H1 H 0.76126 0.94519 0.94519 1.00000
  H2 H 0.26126 0.05481 0.05481 1.00000
  Pb1 Pb 0.76130 0.18492 0.48785 1.00000
  Pb2 Pb 0.26130 0.51215 0.81508 1.00000
  Pb3 Pb 0.26130 0.81508 0.51215 1.00000
  Pb4 Pb 0.76130 0.48785 0.18492 1.00000
Get direct link