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CuH4Pb2(ClO2)2

Alexandria ALEX

Alex-ID: agm003213634 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
CuH4Pb2(ClO2)2
Alex-ID
agm003213634
Elements
5
Sites
13
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
198.12
ų
Cell a
5.9366
Å
Cell b
5.9366
Å
Cell c
5.6216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH4Pb2(ClO2)2
Cu
1.00 · 7.7%
H
4.00 · 30.8%
Pb
2.00 · 15.4%
Cl
2.00 · 15.4%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.3644
eV/atom
Corrected total energy
-64.6131
eV
Raw total energy
-61.8039
eV

Electronic Structure

Indirect band gap
0.2807
eV
Direct band gap
0.6139
eV
DOS at Fermi level
0.7318
Total magnetisation
1.0169
μB

Additional Information

Prototype ID

AB2C2D4E4_4_spg99

Decomposition

CuO Pb2Cl2O H2O

Computed at

2021-12-04 19:31:58.018581

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: agm003213634).

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 agm003213634
data_agm003213634
_cell_length_a     5.93656
_cell_length_b     5.93656
_cell_length_c     5.62161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.12103
_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 0.00000 0.00000 0.03206 1.00000
  H1 H 0.70079 0.29921 0.11671 1.00000
  H2 H 0.29921 0.70079 0.11671 1.00000
  H3 H 0.70079 0.70079 0.11671 1.00000
  H4 H 0.29921 0.29921 0.11671 1.00000
  Pb1 Pb 0.50000 0.00000 0.73627 1.00000
  Pb2 Pb 0.00000 0.50000 0.73627 1.00000
  Cl1 Cl 0.00000 0.00000 0.49189 1.00000
  Cl2 Cl 0.50000 0.50000 0.40543 1.00000
  O1 O 0.76578 0.23422 0.97076 1.00000
  O2 O 0.23422 0.76578 0.97076 1.00000
  O3 O 0.76578 0.76578 0.97076 1.00000
  O4 O 0.23422 0.23422 0.97076 1.00000
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