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Ba3CaY2(OsO6)2

Alexandria ALEX

Alex-ID: agm010748490 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3CaY2(OsO6)2
Alex-ID
agm010748490
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
297.36
ų
Cell a
5.9190
Å
Cell b
5.9761
Å
Cell c
8.4072
Å
α angle
90.77
°
β angle
90.11
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaY2(OsO6)2
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
Y
2.00 · 10.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-2.8415
eV/atom
Corrected total energy
-159.4852
eV
Raw total energy
-151.0578
eV

Electronic Structure

Indirect band gap
0.0453
eV
Direct band gap
0.0453
eV
DOS at Fermi level
1.7910
Total magnetisation
5.9895
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba3CaOs2O9 Y2O3

Computed at

2025-01-18 16:38:30

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: agm010748490).

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 agm010748490
data_agm010748490
_cell_length_a     5.91905
_cell_length_b     5.97612
_cell_length_c     8.40715
_cell_angle_alpha  90.76569
_cell_angle_beta   90.10994
_cell_angle_gamma  90.14329
_cell_volume       297.35768
_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 0.24849 0.24952 0.49322 1.00000
  Ba2 Ba 0.75213 0.75273 0.00277 1.00000
  Ba3 Ba 0.75371 0.74502 0.49744 1.00000
  Ca1 Ca 0.23278 0.30958 0.97483 1.00000
  Y1 Y 0.74777 0.24218 0.24557 1.00000
  Y2 Y 0.25280 0.76375 0.75171 1.00000
  Os1 Os 0.75184 0.25454 0.75439 1.00000
  Os2 Os 0.24850 0.74031 0.24857 1.00000
  O1 O 0.28324 0.75204 0.48586 1.00000
  O2 O 0.82053 0.26183 0.98613 1.00000
  O3 O 0.95732 0.99233 0.73755 1.00000
  O4 O 0.46209 0.48317 0.22712 1.00000
  O5 O 0.71563 0.24491 0.51801 1.00000
  O6 O 0.21556 0.71190 0.01351 1.00000
  O7 O 0.02426 0.98409 0.26201 1.00000
  O8 O 0.53816 0.51208 0.76952 1.00000
  O9 O 0.99913 0.51940 0.27239 1.00000
  O10 O 0.48110 0.06013 0.79102 1.00000
  O11 O 0.01700 0.46154 0.73551 1.00000
  O12 O 0.49796 0.95896 0.23285 1.00000
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