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Na2Ge2H2PbO8

Alexandria ALEX

Alex-ID: agm006291319 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2Ge2H2PbO8
Alex-ID
agm006291319
Elements
5
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.91
ų
Cell a
5.6631
Å
Cell b
6.0868
Å
Cell c
11.6751
Å
α angle
88.38
°
β angle
99.95
°
γ angle
103.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ge2H2PbO8
Na
4.00 · 13.3%
Ge
4.00 · 13.3%
H
4.00 · 13.3%
Pb
2.00 · 6.7%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8321
eV/atom
Corrected total energy
-178.4143
eV
Raw total energy
-167.1777
eV

Electronic Structure

Indirect band gap
1.9503
eV
Direct band gap
1.9517
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E8_7_spg2

Decomposition

Na2Ge2H2PbO8

Computed at

2024-12-03 07:01:29

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: agm006291319).

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 agm006291319
data_agm006291319
_cell_length_a     5.66307
_cell_length_b     6.08683
_cell_length_c     11.67506
_cell_angle_alpha  88.37742
_cell_angle_beta   99.95271
_cell_angle_gamma  103.79637
_cell_volume       384.91350
_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
  Na1 Na 0.75853 0.57697 0.43739 1.00000
  Na2 Na 0.24147 0.42303 0.56261 1.00000
  Na3 Na 0.50975 0.82686 0.14976 1.00000
  Na4 Na 0.49025 0.17314 0.85024 1.00000
  Ge1 Ge 0.32090 0.28955 0.24871 1.00000
  Ge2 Ge 0.67910 0.71045 0.75129 1.00000
  Ge3 Ge 0.82240 0.43892 0.12718 1.00000
  Ge4 Ge 0.17760 0.56108 0.87282 1.00000
  H1 H 0.18595 0.69297 0.35600 1.00000
  H2 H 0.81405 0.30703 0.64400 1.00000
  H3 H 0.84738 0.01152 0.37328 1.00000
  H4 H 0.15262 0.98848 0.62672 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.73526 0.17311 0.05638 1.00000
  O2 O 0.26474 0.82689 0.94362 1.00000
  O3 O 0.77368 0.67083 0.04160 1.00000
  O4 O 0.22632 0.32917 0.95840 1.00000
  O5 O 0.13580 0.49365 0.20698 1.00000
  O6 O 0.86420 0.50635 0.79302 1.00000
  O7 O 0.62953 0.44300 0.23539 1.00000
  O8 O 0.37047 0.55700 0.76461 1.00000
  O9 O 0.21608 0.03031 0.17407 1.00000
  O10 O 0.78392 0.96969 0.82593 1.00000
  O11 O 0.33767 0.26327 0.39998 1.00000
  O12 O 0.66233 0.73673 0.60002 1.00000
  O13 O 0.17829 0.72756 0.43690 1.00000
  O14 O 0.82171 0.27244 0.56310 1.00000
  O15 O 0.67503 0.92629 0.35693 1.00000
  O16 O 0.32497 0.07371 0.64307 1.00000
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