Navigation

HEAS Data Platform · Materials Science Database

In2H6Pb

Alexandria ALEX

Alex-ID: agm006407534 · Space group: I4/mmm (#139)

Basic Information

Formula
In2H6Pb
Alex-ID
agm006407534
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.98
ų
Cell a
8.3637
Å
Cell b
8.3637
Å
Cell c
8.3637
Å
α angle
153.79
°
β angle
153.79
°
γ angle
37.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H6Pb
In
2.00 · 22.2%
H
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4184
eV/atom
Formation energy
0.3795
eV/atom
Corrected total energy
-25.2709
eV
Raw total energy
-25.2709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4019_spg12

Decomposition

H6Pb In

Computed at

2024-01-29 02:31:01.803872

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: agm006407534).

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 agm006407534
data_agm006407534
_cell_length_a     8.36367
_cell_length_b     8.36367
_cell_length_c     8.36367
_cell_angle_alpha  153.78655
_cell_angle_beta   153.78655
_cell_angle_gamma  37.40993
_cell_volume       113.98252
_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
  In1 In 0.32890 0.32890 0.00000 1.00000
  In2 In 0.67110 0.67110 0.00000 1.00000
  H1 H 0.40984 0.90984 0.50000 1.00000
  H2 H 0.90984 0.40984 0.50000 1.00000
  H3 H 0.59016 0.09016 0.50000 1.00000
  H4 H 0.25000 0.75000 0.50000 1.00000
  H5 H 0.75000 0.25000 0.50000 1.00000
  H6 H 0.09016 0.59016 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link