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CuOs(PbO4)2

Alexandria ALEX

Alex-ID: agm004900643 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CuOs(PbO4)2
Alex-ID
agm004900643
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.52
ų
Cell a
4.8561
Å
Cell b
4.9906
Å
Cell c
6.8420
Å
α angle
86.71
°
β angle
94.61
°
γ angle
94.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuOs(PbO4)2
Cu
1.00 · 8.3%
Os
1.00 · 8.3%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-1.2589
eV/atom
Corrected total energy
-77.5783
eV
Raw total energy
-71.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Pb3O4 Cu6PbO8 PbO2 OsO4

Computed at

2023-01-06 08:26:56.847848

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: agm004900643).

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 agm004900643
data_agm004900643
_cell_length_a     4.85611
_cell_length_b     4.99059
_cell_length_c     6.84204
_cell_angle_alpha  86.70629
_cell_angle_beta   94.61354
_cell_angle_gamma  94.65849
_cell_volume       164.51607
_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 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.45378 0.53971 0.74047 1.00000
  Pb2 Pb 0.54622 0.46029 0.25953 1.00000
  O1 O 0.25065 0.82949 0.16438 1.00000
  O2 O 0.75324 0.67849 0.99998 1.00000
  O3 O 0.84341 0.10948 0.23706 1.00000
  O4 O 0.74935 0.17051 0.83562 1.00000
  O5 O 0.24676 0.32151 0.00002 1.00000
  O6 O 0.15659 0.89052 0.76294 1.00000
  O7 O 0.73222 0.70396 0.50868 1.00000
  O8 O 0.26778 0.29604 0.49132 1.00000
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