Cu2Pb5C(SO7)3

Alexandria ALEX

Alex-ID: agm005263422 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

Cu2Pb5C(SO7)3

Alex-ID

agm005263422

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

990.95

Å³

Cell a

5.9406

Cell b

7.9563

Cell c

20.9657

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu2Pb5C(SO7)3

4.00 · 6.3%

10.00 · 15.6%

2.00 · 3.1%

6.00 · 9.4%

42.00 · 65.6%

Energy & Stability

Energy above hull

0.1505

eV/atom

Formation energy

-1.5540

eV/atom

Corrected total energy

-404.6393

Raw total energy

-371.1624

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0072

DOS at Fermi level

17.6269

Total magnetisation

7.3419

μB

Additional Information

Prototype ID

AB2C3D5E21_0_spg31

Decomposition

PbCO3 PbO2 Cu6PbO8 CuO5 PbSO4

Computed at

2024-10-20 09:03:31

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: agm005263422).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005263422
data_agm005263422
_cell_length_a     5.94060
_cell_length_b     7.95631
_cell_length_c     20.96570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       990.94997
_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 0.19052 0.49762 0.24973 1.00000
  Cu2 Cu 0.19052 0.49762 0.75027 1.00000
  Cu3 Cu 0.69052 0.50238 0.25027 1.00000
  Cu4 Cu 0.69052 0.50238 0.74973 1.00000
  Pb1 Pb 0.98502 0.09522 0.00000 1.00000
  Pb2 Pb 0.48502 0.90478 0.50000 1.00000
  Pb3 Pb 0.44956 0.41733 0.09943 1.00000
  Pb4 Pb 0.44956 0.41733 0.90057 1.00000
  Pb5 Pb 0.94956 0.58267 0.40057 1.00000
  Pb6 Pb 0.94956 0.58267 0.59943 1.00000
  Pb7 Pb 0.42059 0.85312 0.16665 1.00000
  Pb8 Pb 0.42059 0.85312 0.83335 1.00000
  Pb9 Pb 0.92059 0.14688 0.33335 1.00000
  Pb10 Pb 0.92059 0.14688 0.66665 1.00000
  C1 C 0.40877 0.79838 0.00000 1.00000
  C2 C 0.90877 0.20162 0.50000 1.00000
  S1 S 0.94733 0.11663 0.15942 1.00000
  S2 S 0.94733 0.11663 0.84058 1.00000
  S3 S 0.44733 0.88337 0.34058 1.00000
  S4 S 0.44733 0.88337 0.65942 1.00000
  S5 S 0.94404 0.49971 0.00000 1.00000
  S6 S 0.44404 0.50029 0.50000 1.00000
  O1 O 0.14020 0.40235 0.32768 1.00000
  O2 O 0.14020 0.40235 0.67232 1.00000
  O3 O 0.64020 0.59765 0.17232 1.00000
  O4 O 0.64020 0.59765 0.82768 1.00000
  O5 O 0.24044 0.59005 0.17111 1.00000
  O6 O 0.24044 0.59005 0.82889 1.00000
  O7 O 0.74044 0.40995 0.32889 1.00000
  O8 O 0.74044 0.40995 0.67111 1.00000
  O9 O 0.44259 0.37230 0.23899 1.00000
  O10 O 0.44259 0.37230 0.76101 1.00000
  O11 O 0.94259 0.62770 0.26101 1.00000
  O12 O 0.94259 0.62770 0.73899 1.00000
  O13 O 0.94307 0.59682 0.05872 1.00000
  O14 O 0.94307 0.59682 0.94128 1.00000
  O15 O 0.44307 0.40318 0.44128 1.00000
  O16 O 0.44307 0.40318 0.55872 1.00000
  O17 O 0.74528 0.37472 0.00000 1.00000
  O18 O 0.24528 0.62528 0.50000 1.00000
  O19 O 0.15394 0.38031 0.00000 1.00000
  O20 O 0.65394 0.61969 0.50000 1.00000
  O21 O 0.93917 0.23884 0.21327 1.00000
  O22 O 0.93917 0.23884 0.78673 1.00000
  O23 O 0.43917 0.76116 0.28673 1.00000
  O24 O 0.43917 0.76116 0.71327 1.00000
  O25 O 0.99252 0.94520 0.18401 1.00000
  O26 O 0.99252 0.94520 0.81599 1.00000
  O27 O 0.49252 0.05480 0.31599 1.00000
  O28 O 0.49252 0.05480 0.68401 1.00000
  O29 O 0.73102 0.12005 0.12249 1.00000
  O30 O 0.73102 0.12005 0.87751 1.00000
  O31 O 0.23102 0.87995 0.37751 1.00000
  O32 O 0.23102 0.87995 0.62249 1.00000
  O33 O 0.13379 0.16563 0.11342 1.00000
  O34 O 0.13379 0.16563 0.88658 1.00000
  O35 O 0.63379 0.83437 0.38658 1.00000
  O36 O 0.63379 0.83437 0.61342 1.00000
  O37 O 0.43433 0.71940 0.05376 1.00000
  O38 O 0.43433 0.71940 0.94624 1.00000
  O39 O 0.93433 0.28060 0.44624 1.00000
  O40 O 0.93433 0.28060 0.55376 1.00000
  O41 O 0.36271 0.95652 0.00000 1.00000
  O42 O 0.86271 0.04348 0.50000 1.00000

Get direct link