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GeP2PbO8

Alexandria ALEX

Alex-ID: agm013364754 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
GeP2PbO8
Alex-ID
agm013364754
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.48
ų
Cell a
4.7716
Å
Cell b
4.7716
Å
Cell c
7.5301
Å
α angle
87.25
°
β angle
92.75
°
γ angle
114.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeP2PbO8
Ge
1.00 · 8.3%
P
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4142
eV/atom
Corrected total energy
-87.7811
eV
Raw total energy
-82.1628
eV

Electronic Structure

Indirect band gap
4.0168
eV
Direct band gap
4.0546
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

GeP2PbO8

Computed at

2024-12-29 01:21:54

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: agm013364754).

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 agm013364754
data_agm013364754
_cell_length_a     4.77155
_cell_length_b     4.77155
_cell_length_c     7.53008
_cell_angle_alpha  87.25187
_cell_angle_beta   92.74813
_cell_angle_gamma  114.71557
_cell_volume       155.48500
_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 0.50000 1.00000
  P1 P 0.36248 0.63752 0.70563 1.00000
  P2 P 0.63752 0.36248 0.29437 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.27761 0.22831 0.31591 1.00000
  O2 O 0.22811 0.77189 0.55239 1.00000
  O3 O 0.30600 0.69400 0.89519 1.00000
  O4 O 0.69400 0.30600 0.10481 1.00000
  O5 O 0.77189 0.22811 0.44761 1.00000
  O6 O 0.77169 0.72239 0.31591 1.00000
  O7 O 0.22831 0.27761 0.68409 1.00000
  O8 O 0.72239 0.77169 0.68409 1.00000
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