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GeH6Pb

Alexandria ALEX

Alex-ID: agm079232065 · Space group: P1 (#1)

Basic Information

Formula
GeH6Pb
Alex-ID
agm079232065
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.95
ų
Cell a
6.5108
Å
Cell b
4.6933
Å
Cell c
4.8248
Å
α angle
60.48
°
β angle
69.63
°
γ angle
68.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH6Pb
Ge
1.00 · 12.5%
H
6.00 · 75.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.0737
eV/atom
Corrected total energy
-27.1746
eV
Raw total energy
-27.1746
eV

Electronic Structure

Indirect band gap
0.8306
eV
Direct band gap
0.9823
eV
DOS at Fermi level
-0.0227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1085_spg12

Decomposition

GeH8 Ge Pb

Computed at

2025-05-28 02:18:33

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: agm079232065).

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 agm079232065
data_agm079232065
_cell_length_a     6.51077
_cell_length_b     4.69326
_cell_length_c     4.82484
_cell_angle_alpha  60.48203
_cell_angle_beta   69.62807
_cell_angle_gamma  68.78048
_cell_volume       116.94763
_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
  Ge1 Ge 0.47127 0.57241 0.63896 1.00000
  H1 H 0.84898 0.71244 0.01351 1.00000
  H2 H 0.94851 0.96130 0.28434 1.00000
  H3 H 0.37448 0.41198 0.03640 1.00000
  H4 H 0.87306 0.12948 0.20011 1.00000
  H5 H 0.73084 0.44471 0.64405 1.00000
  H6 H 0.77356 0.77184 0.89773 1.00000
  Pb1 Pb 0.22931 0.24585 0.53490 1.00000
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