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CuGePb2O5

Alexandria ALEX

Alex-ID: agm005149172 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
CuGePb2O5
Alex-ID
agm005149172
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
277.15
ų
Cell a
3.1607
Å
Cell b
8.2218
Å
Cell c
10.8677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuGePb2O5
Cu
2.00 · 11.1%
Ge
2.00 · 11.1%
Pb
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-1.4289
eV/atom
Corrected total energy
-107.6902
eV
Raw total energy
-100.6673
eV

Electronic Structure

Indirect band gap
0.3185
eV
Direct band gap
0.6749
eV
DOS at Fermi level
0.3531
Total magnetisation
2.0306
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Ge3Pb5O11 CuO PbO

Computed at

2023-01-17 12:21:07.683767

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: agm005149172).

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 agm005149172
data_agm005149172
_cell_length_a     3.16069
_cell_length_b     8.22175
_cell_length_c     10.86766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.08208
_cell_volume       277.14502
_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
  Cu1 Cu 0.80650 0.61300 0.53301 1.00000
  Cu2 Cu 0.19350 0.38700 0.03301 1.00000
  Ge1 Ge 0.54212 0.08423 0.93967 1.00000
  Ge2 Ge 0.45788 0.91577 0.43967 1.00000
  Pb1 Pb 0.86626 0.73251 0.81425 1.00000
  Pb2 Pb 0.13962 0.27924 0.64648 1.00000
  Pb3 Pb 0.13374 0.26749 0.31425 1.00000
  Pb4 Pb 0.86038 0.72076 0.14648 1.00000
  O1 O 0.34415 0.68830 0.99411 1.00000
  O2 O 0.65198 0.30396 0.92511 1.00000
  O3 O 0.48453 0.96907 0.80334 1.00000
  O4 O 0.28442 0.56885 0.64617 1.00000
  O5 O 0.98199 0.96398 0.52184 1.00000
  O6 O 0.65585 0.31170 0.49411 1.00000
  O7 O 0.34802 0.69604 0.42511 1.00000
  O8 O 0.51547 0.03093 0.30334 1.00000
  O9 O 0.71558 0.43115 0.14617 1.00000
  O10 O 0.01801 0.03602 0.02184 1.00000
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