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Ba3Ca3(OsO6)2

Alexandria ALEX

Alex-ID: agm010761107 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3Ca3(OsO6)2
Alex-ID
agm010761107
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.88
ų
Cell a
5.9115
Å
Cell b
5.9750
Å
Cell c
8.4063
Å
α angle
90.16
°
β angle
90.93
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ca3(OsO6)2
Ba
3.00 · 15.0%
Ca
3.00 · 15.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-2.6570
eV/atom
Corrected total energy
-146.8731
eV
Raw total energy
-138.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
10.3946
Total magnetisation
4.0063
μB

Additional Information

Prototype ID

A2B3C3D12_79_spg1

Decomposition

Ca3OsO6 Ba2CaOsO6

Computed at

2024-04-07 22:57:01

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: agm010761107).

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 agm010761107
data_agm010761107
_cell_length_a     5.91151
_cell_length_b     5.97501
_cell_length_c     8.40630
_cell_angle_alpha  90.16306
_cell_angle_beta   90.92984
_cell_angle_gamma  90.05968
_cell_volume       296.88143
_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 0.25270 0.25102 0.49650 1.00000
  Ba2 Ba 0.74724 0.74892 0.00200 1.00000
  Ba3 Ba 0.75434 0.74697 0.49950 1.00000
  Ca1 Ca 0.19301 0.26255 0.96890 1.00000
  Ca2 Ca 0.74939 0.24615 0.24715 1.00000
  Ca3 Ca 0.25126 0.75487 0.75319 1.00000
  Os1 Os 0.74693 0.25392 0.75447 1.00000
  Os2 Os 0.25406 0.74455 0.24672 1.00000
  O1 O 0.24890 0.79464 0.47815 1.00000
  O2 O 0.78455 0.29520 0.98252 1.00000
  O3 O 0.95494 0.99917 0.77476 1.00000
  O4 O 0.47076 0.50607 0.27912 1.00000
  O5 O 0.73767 0.20781 0.52469 1.00000
  O6 O 0.25112 0.66746 0.02112 1.00000
  O7 O 0.05155 0.99733 0.20848 1.00000
  O8 O 0.55237 0.51283 0.73374 1.00000
  O9 O 0.00285 0.54001 0.27303 1.00000
  O10 O 0.47824 0.06943 0.79112 1.00000
  O11 O 0.01538 0.44912 0.73413 1.00000
  O12 O 0.50278 0.95198 0.23071 1.00000
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