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HEAS Data Platform · Materials Science Database

Ba6RhPb2O

Alexandria ALEX

Alex-ID: agm004935898 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba6RhPb2O
Alex-ID
agm004935898
Elements
4
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
780.89
ų
Cell a
8.2022
Å
Cell b
8.2026
Å
Cell c
11.6066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6RhPb2O
Ba
12.00 · 60.0%
Rh
2.00 · 10.0%
Pb
4.00 · 20.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.8317
eV/atom
Corrected total energy
-79.1594
eV
Raw total energy
-77.7548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

Ba3PbO Ba2Pb BaRh

Computed at

2022-08-01 10:05:04.670145

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: agm004935898).

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 agm004935898
data_agm004935898
_cell_length_a     8.20222
_cell_length_b     8.20262
_cell_length_c     11.60663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       780.89027
_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 0.50000 0.25025 0.25913 1.00000
  Ba2 Ba 0.50000 0.25025 0.74087 1.00000
  Ba3 Ba 0.00000 0.74975 0.24087 1.00000
  Ba4 Ba 0.00000 0.74975 0.75913 1.00000
  Ba5 Ba 0.25906 0.00886 0.50000 1.00000
  Ba6 Ba 0.74094 0.00886 0.50000 1.00000
  Ba7 Ba 0.25893 0.49070 0.50000 1.00000
  Ba8 Ba 0.74107 0.49070 0.50000 1.00000
  Ba9 Ba 0.75893 0.50930 0.00000 1.00000
  Ba10 Ba 0.24107 0.50930 0.00000 1.00000
  Ba11 Ba 0.24094 0.99114 0.00000 1.00000
  Ba12 Ba 0.75906 0.99114 0.00000 1.00000
  Rh1 Rh 0.00000 0.74975 0.50000 1.00000
  Rh2 Rh 0.50000 0.25025 0.00000 1.00000
  Pb1 Pb 0.50000 0.74972 0.25013 1.00000
  Pb2 Pb 0.00000 0.25028 0.75013 1.00000
  Pb3 Pb 0.50000 0.74972 0.74987 1.00000
  Pb4 Pb 0.00000 0.25028 0.24987 1.00000
  O1 O 0.50000 0.24991 0.50000 1.00000
  O2 O 0.00000 0.75009 0.00000 1.00000
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