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Ba2DyPbO6

Alexandria ALEX

Alex-ID: agm004936244 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2DyPbO6
Alex-ID
agm004936244
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
335.98
ų
Cell a
6.2331
Å
Cell b
6.1659
Å
Cell c
8.7420
Å
α angle
90.00
°
β angle
90.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyPbO6
Ba
4.00 · 20.0%
Dy
2.00 · 10.0%
Pb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-2.6547
eV/atom
Corrected total energy
-136.9072
eV
Raw total energy
-128.4797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
19.5180
Total magnetisation
2.1025
μB

Additional Information

Prototype ID

ABC2D6_256_spg146

Decomposition

BaO4 Ba2PbO4 Ba3Pb2O7 Dy2O3

Computed at

2022-07-29 07:34:15.373511

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: agm004936244).

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 agm004936244
data_agm004936244
_cell_length_a     6.23307
_cell_length_b     6.16594
_cell_length_c     8.74201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.20643
_cell_angle_gamma  90.00000
_cell_volume       335.97754
_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 0.00545 0.99364 0.24901 1.00000
  Ba2 Ba 0.50545 0.50636 0.74901 1.00000
  Ba3 Ba 0.99455 0.00636 0.75099 1.00000
  Ba4 Ba 0.49455 0.49364 0.25099 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.25372 0.74068 0.03555 1.00000
  O2 O 0.75372 0.75932 0.53555 1.00000
  O3 O 0.74628 0.25932 0.96445 1.00000
  O4 O 0.24628 0.24068 0.46445 1.00000
  O5 O 0.26076 0.74491 0.46447 1.00000
  O6 O 0.76076 0.75509 0.96447 1.00000
  O7 O 0.73924 0.25509 0.53553 1.00000
  O8 O 0.23924 0.24491 0.03553 1.00000
  O9 O 0.93499 0.50424 0.24693 1.00000
  O10 O 0.43499 0.99576 0.74693 1.00000
  O11 O 0.06501 0.49576 0.75307 1.00000
  O12 O 0.56501 0.00424 0.25307 1.00000
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