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Ba4Y(OsO4)3

Alexandria ALEX

Alex-ID: agm043798445 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Y(OsO4)3
Alex-ID
agm043798445
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
305.19
ų
Cell a
10.5135
Å
Cell b
10.5135
Å
Cell c
10.5135
Å
α angle
32.91
°
β angle
32.91
°
γ angle
32.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Y(OsO4)3
Ba
4.00 · 20.0%
Y
1.00 · 5.0%
Os
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-2.4900
eV/atom
Corrected total energy
-157.1418
eV
Raw total energy
-148.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5331
Total magnetisation
2.8460
μB

Additional Information

Prototype ID

AB3C4D12_44_spg166

Decomposition

Ba11(OsO6)4 Ba2(OsO3)3 Ba2YOsO6 Os

Computed at

2025-01-06 08:46:20

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: agm043798445).

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 agm043798445
data_agm043798445
_cell_length_a     10.51351
_cell_length_b     10.51351
_cell_length_c     10.51351
_cell_angle_alpha  32.90701
_cell_angle_beta   32.90701
_cell_angle_gamma  32.90701
_cell_volume       305.18883
_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 0.71455 0.71455 0.71455 1.00000
  Ba2 Ba 0.28545 0.28545 0.28545 1.00000
  Ba3 Ba 0.87107 0.87107 0.87107 1.00000
  Ba4 Ba 0.12893 0.12893 0.12893 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.41308 0.41308 0.41308 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.58692 0.58692 0.58692 1.00000
  O1 O 0.21904 0.21904 0.69169 1.00000
  O2 O 0.21904 0.69169 0.21904 1.00000
  O3 O 0.69169 0.21904 0.21904 1.00000
  O4 O 0.30831 0.78096 0.78096 1.00000
  O5 O 0.78096 0.78096 0.30831 1.00000
  O6 O 0.78096 0.30831 0.78096 1.00000
  O7 O 0.38762 0.38762 0.85336 1.00000
  O8 O 0.38762 0.85336 0.38762 1.00000
  O9 O 0.61238 0.14664 0.61238 1.00000
  O10 O 0.61238 0.61238 0.14664 1.00000
  O11 O 0.14664 0.61238 0.61238 1.00000
  O12 O 0.85336 0.38762 0.38762 1.00000
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