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GeH2PbF8

Alexandria ALEX

Alex-ID: agm004898413 · Space group: C2/m (#12)

Basic Information

Formula
GeH2PbF8
Alex-ID
agm004898413
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.32
ų
Cell a
5.1516
Å
Cell b
5.1521
Å
Cell c
6.9993
Å
α angle
81.97
°
β angle
81.87
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH2PbF8
Ge
1.00 · 8.3%
H
2.00 · 16.7%
Pb
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-2.4465
eV/atom
Corrected total energy
-55.5281
eV
Raw total energy
-55.5281
eV

Electronic Structure

Indirect band gap
5.4464
eV
Direct band gap
5.5557
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_645_spg2

Decomposition

GePbF6 HF

Computed at

2023-01-01 22:27:08.894966

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: agm004898413).

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 agm004898413
data_agm004898413
_cell_length_a     5.15160
_cell_length_b     5.15214
_cell_length_c     6.99932
_cell_angle_alpha  81.96516
_cell_angle_beta   81.87241
_cell_angle_gamma  65.22907
_cell_volume       166.31528
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.26688 0.26639 0.73438 1.00000
  H2 H 0.73312 0.73361 0.26562 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  F1 F 0.23837 0.78564 0.18752 1.00000
  F2 F 0.78581 0.78660 0.07052 1.00000
  F3 F 0.78599 0.23865 0.18795 1.00000
  F4 F 0.76163 0.21436 0.81248 1.00000
  F5 F 0.21419 0.21340 0.92948 1.00000
  F6 F 0.21401 0.76135 0.81205 1.00000
  F7 F 0.71182 0.71249 0.41429 1.00000
  F8 F 0.28818 0.28751 0.58571 1.00000
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