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Ba2DyCu3(PbO4)2

Alexandria ALEX

Alex-ID: agm010744153 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2DyCu3(PbO4)2
Alex-ID
agm010744153
Elements
5
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
504.64
ų
Cell a
5.5048
Å
Cell b
5.5341
Å
Cell c
16.5654
Å
α angle
90.00
°
β angle
89.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyCu3(PbO4)2
Ba
4.00 · 12.5%
Dy
2.00 · 6.3%
Cu
6.00 · 18.8%
Pb
4.00 · 12.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0438
eV/atom
Corrected total energy
-201.4258
eV
Raw total energy
-190.1892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
9.1986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_4_spg2

Decomposition

Ba2DyCu3(PbO4)2

Computed at

2025-02-06 07:56:42

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: agm010744153).

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 agm010744153
data_agm010744153
_cell_length_a     5.50477
_cell_length_b     5.53410
_cell_length_c     16.56538
_cell_angle_alpha  90.00000
_cell_angle_beta   89.68369
_cell_angle_gamma  90.00000
_cell_volume       504.63927
_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 0.49499 0.99853 0.22320 1.00000
  Ba2 Ba 0.50501 0.00147 0.77680 1.00000
  Ba3 Ba 0.00501 0.49853 0.77680 1.00000
  Ba4 Ba 0.99499 0.50147 0.22320 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.49822 0.49975 0.09704 1.00000
  Cu3 Cu 0.00178 0.99975 0.90296 1.00000
  Cu4 Cu 0.99822 0.00025 0.09704 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50178 0.50025 0.90296 1.00000
  Pb1 Pb 0.50613 0.50774 0.39120 1.00000
  Pb2 Pb 0.49387 0.49226 0.60880 1.00000
  Pb3 Pb 0.99387 0.00774 0.60880 1.00000
  Pb4 Pb 0.00613 0.99226 0.39120 1.00000
  O1 O 0.25148 0.25005 0.91303 1.00000
  O2 O 0.74852 0.74995 0.08697 1.00000
  O3 O 0.75142 0.75008 0.91369 1.00000
  O4 O 0.24858 0.24992 0.08631 1.00000
  O5 O 0.25142 0.74992 0.91369 1.00000
  O6 O 0.74858 0.25008 0.08631 1.00000
  O7 O 0.75148 0.24995 0.91303 1.00000
  O8 O 0.24852 0.75005 0.08697 1.00000
  O9 O 0.06191 0.42780 0.60757 1.00000
  O10 O 0.93809 0.57220 0.39243 1.00000
  O11 O 0.99503 0.00572 0.25776 1.00000
  O12 O 0.43809 0.92780 0.39243 1.00000
  O13 O 0.50497 0.50572 0.74224 1.00000
  O14 O 0.49503 0.49428 0.25776 1.00000
  O15 O 0.00497 0.99428 0.74224 1.00000
  O16 O 0.56191 0.07220 0.60757 1.00000
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