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SbH7Pb2

Alexandria ALEX

Alex-ID: agm006205201 · Space group: P1 (#1)

Basic Information

Formula
SbH7Pb2
Alex-ID
agm006205201
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.03
ų
Cell a
7.1801
Å
Cell b
6.7326
Å
Cell c
6.6643
Å
α angle
123.15
°
β angle
39.96
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbH7Pb2
Pb
2.00 · 20.0%
Sb
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3241
eV/atom
Formation energy
0.2690
eV/atom
Corrected total energy
-31.5271
eV
Raw total energy
-31.5271
eV

Electronic Structure

Indirect band gap
1.8478
eV
Direct band gap
2.0981
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_918_spg1

Decomposition

H6Pb SbH3 Pb

Computed at

2023-12-29 23:42:35

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: agm006205201).

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 agm006205201
data_agm006205201
_cell_length_a     7.18009
_cell_length_b     6.73258
_cell_length_c     6.66428
_cell_angle_alpha  123.15006
_cell_angle_beta   39.96370
_cell_angle_gamma  120.31808
_cell_volume       171.02948
_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 0.50050 0.09896 0.91272 1.00000
  Pb2 Pb 0.69850 0.81829 0.05561 1.00000
  Sb1 Sb 0.14202 0.46343 0.97825 1.00000
  H1 H 0.78446 0.52321 0.30461 1.00000
  H2 H 0.76135 0.90970 0.72973 1.00000
  H3 H 0.21539 0.79609 0.97187 1.00000
  H4 H 0.97266 0.13845 0.00646 1.00000
  H5 H 0.66552 0.97372 0.46305 1.00000
  H6 H 0.36562 0.96764 0.35548 1.00000
  H7 H 0.12637 0.36790 0.69025 1.00000
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