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OsRhPbO6

Alexandria ALEX

Alex-ID: agm005069729 · Space group: Imma (#74)

Basic Information

Formula
OsRhPbO6
Alex-ID
agm005069729
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
259.28
ų
Cell a
6.9952
Å
Cell b
7.2788
Å
Cell c
7.1700
Å
α angle
120.50
°
β angle
119.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsRhPbO6
Os
2.00 · 11.1%
Rh
2.00 · 11.1%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-1.3194
eV/atom
Corrected total energy
-127.8267
eV
Raw total energy
-119.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Rh2Pb2O7 Os(RhO3)2 Os6Pb4O19 OsO4

Computed at

2022-12-19 14:22:21.399521

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: agm005069729).

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 agm005069729
data_agm005069729
_cell_length_a     6.99520
_cell_length_b     7.27879
_cell_length_c     7.17002
_cell_angle_alpha  120.50312
_cell_angle_beta   119.19667
_cell_angle_gamma  90.00000
_cell_volume       259.27892
_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
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.93538 0.68538 0.87076 1.00000
  Pb2 Pb 0.06462 0.31462 0.12924 1.00000
  O1 O 0.45033 0.70033 0.90066 1.00000
  O2 O 0.84189 0.09189 0.68379 1.00000
  O3 O 0.82139 0.08092 0.24849 1.00000
  O4 O 0.42709 0.66757 0.24849 1.00000
  O5 O 0.42709 0.08092 0.24849 1.00000
  O6 O 0.82139 0.66757 0.24849 1.00000
  O7 O 0.54967 0.29967 0.09934 1.00000
  O8 O 0.15811 0.90811 0.31621 1.00000
  O9 O 0.17861 0.91908 0.75151 1.00000
  O10 O 0.57291 0.33243 0.75151 1.00000
  O11 O 0.57291 0.91908 0.75151 1.00000
  O12 O 0.17861 0.33243 0.75151 1.00000
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