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Ba2DyErCu3(PbO5)2

Alexandria ALEX

Alex-ID: agm010304041 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba2DyErCu3(PbO5)2
Alex-ID
agm010304041
Elements
6
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.37
ų
Cell a
19.7221
Å
Cell b
19.7221
Å
Cell c
3.8793
Å
α angle
83.20
°
β angle
83.20
°
γ angle
11.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyErCu3(PbO5)2
Ba
2.00 · 10.5%
Dy
1.00 · 5.3%
Er
1.00 · 5.3%
Cu
3.00 · 15.8%
Pb
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-2.2708
eV/atom
Corrected total energy
-125.6361
eV
Raw total energy
-118.6132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E3F10_3_spg1

Decomposition

Ba2DyCu3(PbO4)2 Ba2Dy(CuO2)4 BaCuO2 Dy2O3 Er2O3 PbO

Computed at

2024-07-19 17:41:32.911131

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: agm010304041).

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 agm010304041
data_agm010304041
_cell_length_a     19.72214
_cell_length_b     19.72214
_cell_length_c     3.87927
_cell_angle_alpha  83.19571
_cell_angle_beta   83.19571
_cell_angle_gamma  11.17555
_cell_volume       290.36713
_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
  Ba1 Ba 0.12175 0.12175 0.90363 1.00000
  Ba2 Ba 0.87805 0.87805 0.09619 1.00000
  Dy1 Dy 0.77957 0.77957 0.21457 1.00000
  Er1 Er 0.21985 0.21985 0.78619 1.00000
  Cu1 Cu 0.67466 0.67466 0.33890 1.00000
  Cu2 Cu 0.32537 0.32537 0.66067 1.00000
  Cu3 Cu 0.99992 0.99992 0.99963 1.00000
  Pb1 Pb 0.54710 0.54710 0.47364 1.00000
  Pb2 Pb 0.45269 0.45269 0.52595 1.00000
  O1 O 0.17623 0.17623 0.33652 1.00000
  O2 O 0.32327 0.32327 0.16332 1.00000
  O3 O 0.82354 0.82354 0.66331 1.00000
  O4 O 0.67659 0.67659 0.83645 1.00000
  O5 O 0.24891 0.24891 0.25118 1.00000
  O6 O 0.74967 0.74967 0.75062 1.00000
  O7 O 0.60235 0.60235 0.42663 1.00000
  O8 O 0.39741 0.39741 0.57311 1.00000
  O9 O 0.04513 0.04513 0.08093 1.00000
  O10 O 0.95469 0.95469 0.91858 1.00000
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