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Bi2OsPtO8

Alexandria ALEX

Alex-ID: agm004899151 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Bi2OsPtO8
Alex-ID
agm004899151
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
167.39
ų
Cell a
5.0129
Å
Cell b
5.0131
Å
Cell c
6.6613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2OsPtO8
Bi
2.00 · 16.7%
Os
1.00 · 8.3%
Pt
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-1.3561
eV/atom
Corrected total energy
-81.0188
eV
Raw total energy
-75.4005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1033
eV
DOS at Fermi level
1.2223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Bi6OsO12 OsO4 Bi2Pt2O7 Pt

Computed at

2023-01-05 02:08:28.510383

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: agm004899151).

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 agm004899151
data_agm004899151
_cell_length_a     5.01289
_cell_length_b     5.01307
_cell_length_c     6.66130
_cell_angle_alpha  90.00069
_cell_angle_beta   90.00049
_cell_angle_gamma  90.39009
_cell_volume       167.39464
_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
  Bi1 Bi 0.49993 0.49991 0.74715 1.00000
  Bi2 Bi 0.50007 0.50009 0.25285 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.14240 0.80641 0.24401 1.00000
  O2 O 0.70337 0.78623 0.99991 1.00000
  O3 O 0.85746 0.19347 0.24401 1.00000
  O4 O 0.85760 0.19359 0.75599 1.00000
  O5 O 0.29663 0.21377 0.00009 1.00000
  O6 O 0.14254 0.80653 0.75599 1.00000
  O7 O 0.68652 0.73065 0.50007 1.00000
  O8 O 0.31348 0.26935 0.49993 1.00000
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