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Sr4CaDyCu6(PbO4)4

Alexandria ALEX

Alex-ID: agm010341440 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr4CaDyCu6(PbO4)4
Alex-ID
agm010341440
Elements
6
Sites
32
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
467.84
ų
Cell a
16.4973
Å
Cell b
16.4973
Å
Cell c
16.4973
Å
α angle
161.16
°
β angle
161.16
°
γ angle
26.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaDyCu6(PbO4)4
Sr
4.00 · 12.5%
Ca
1.00 · 3.1%
Dy
1.00 · 3.1%
Cu
6.00 · 18.8%
Pb
4.00 · 12.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-1.9831
eV/atom
Corrected total energy
-195.9460
eV
Raw total energy
-184.7093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E6F16_1_spg139

Decomposition

SrCuO2 CaCu3O4 CaO Dy2O3 Cu PbO

Computed at

2025-04-02 15:03:24

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: agm010341440).

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 agm010341440
data_agm010341440
_cell_length_a     16.49733
_cell_length_b     16.49733
_cell_length_c     16.49733
_cell_angle_alpha  161.16421
_cell_angle_beta   161.16421
_cell_angle_gamma  26.76061
_cell_volume       467.83929
_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
  Sr1 Sr 0.89073 0.89073 0.00000 1.00000
  Sr2 Sr 0.38990 0.38990 0.00000 1.00000
  Sr3 Sr 0.61010 0.61010 0.00000 1.00000
  Sr4 Sr 0.10927 0.10927 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.44734 0.94734 0.50000 1.00000
  Cu2 Cu 0.94734 0.44734 0.50000 1.00000
  Cu3 Cu 0.05266 0.55266 0.50000 1.00000
  Cu4 Cu 0.55266 0.05266 0.50000 1.00000
  Cu5 Cu 0.75022 0.75022 0.00000 1.00000
  Cu6 Cu 0.24978 0.24978 0.00000 1.00000
  Pb1 Pb 0.30645 0.80645 0.50000 1.00000
  Pb2 Pb 0.80645 0.30645 0.50000 1.00000
  Pb3 Pb 0.19355 0.69355 0.50000 1.00000
  Pb4 Pb 0.69355 0.19355 0.50000 1.00000
  O1 O 0.37435 0.87435 0.50000 1.00000
  O2 O 0.87435 0.37435 0.50000 1.00000
  O3 O 0.12565 0.62565 0.50000 1.00000
  O4 O 0.62565 0.12565 0.50000 1.00000
  O5 O 0.20779 0.69817 0.00000 1.00000
  O6 O 0.69817 0.20779 0.00000 1.00000
  O7 O 0.30183 0.30183 0.50963 1.00000
  O8 O 0.79221 0.79221 0.49037 1.00000
  O9 O 0.79221 0.30183 0.00000 1.00000
  O10 O 0.30183 0.79221 0.00000 1.00000
  O11 O 0.69817 0.69817 0.49037 1.00000
  O12 O 0.20779 0.20779 0.50963 1.00000
  O13 O 0.80817 0.80817 0.00000 1.00000
  O14 O 0.30768 0.30768 0.00000 1.00000
  O15 O 0.69232 0.69232 0.00000 1.00000
  O16 O 0.19183 0.19183 0.00000 1.00000
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