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CaCuPbO4

Alexandria ALEX

Alex-ID: agm005059367 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaCuPbO4
Alex-ID
agm005059367
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
204.92
ų
Cell a
6.2491
Å
Cell b
6.7048
Å
Cell c
6.6960
Å
α angle
119.96
°
β angle
90.00
°
γ angle
117.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCuPbO4
Ca
2.00 · 14.3%
Cu
2.00 · 14.3%
Pb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-1.7292
eV/atom
Corrected total energy
-83.6145
eV
Raw total energy
-77.9961
eV

Electronic Structure

Indirect band gap
0.1419
eV
Direct band gap
0.1519
eV
DOS at Fermi level
0.6940
Total magnetisation
2.0310
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Pb3O4 Ca2PbO4 Ca(CuO2)2

Computed at

2022-07-15 20:44:30.595231

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: agm005059367).

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 agm005059367
data_agm005059367
_cell_length_a     6.24914
_cell_length_b     6.70483
_cell_length_c     6.69604
_cell_angle_alpha  119.95663
_cell_angle_beta   90.00000
_cell_angle_gamma  117.77611
_cell_volume       204.92074
_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
  Ca1 Ca 0.82994 0.65989 0.07994 1.00000
  Ca2 Ca 0.17006 0.34011 0.92006 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.72509 0.45019 0.66704 1.00000
  O2 O 0.24389 0.93779 0.21890 1.00000
  O3 O 0.69390 0.93779 0.21889 1.00000
  O4 O 0.72509 0.45019 0.28314 1.00000
  O5 O 0.27491 0.54981 0.71686 1.00000
  O6 O 0.75611 0.06221 0.78110 1.00000
  O7 O 0.30610 0.06221 0.78111 1.00000
  O8 O 0.27491 0.54981 0.33296 1.00000
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