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BaSr3Ca2(OsO6)2

Alexandria ALEX

Alex-ID: agm010733822 · Space group: P1 (#1)

Basic Information

Formula
BaSr3Ca2(OsO6)2
Alex-ID
agm010733822
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.95
ų
Cell a
5.8509
Å
Cell b
5.9239
Å
Cell c
8.3385
Å
α angle
91.03
°
β angle
90.07
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Ca2(OsO6)2
Ba
1.00 · 5.0%
Sr
3.00 · 15.0%
Ca
2.00 · 10.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-2.6763
eV/atom
Corrected total energy
-146.4801
eV
Raw total energy
-138.0526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
9.9168
Total magnetisation
4.0097
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2CaOsO6 Ba2CaOsO6

Computed at

2024-07-22 18:14:57.957762

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: agm010733822).

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 agm010733822
data_agm010733822
_cell_length_a     5.85087
_cell_length_b     5.92385
_cell_length_c     8.33852
_cell_angle_alpha  91.02561
_cell_angle_beta   90.06739
_cell_angle_gamma  90.51305
_cell_volume       288.95235
_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 0.75118 0.75173 0.99795 1.00000
  Sr1 Sr 0.75343 0.73915 0.50442 1.00000
  Sr2 Sr 0.25228 0.24316 0.01050 1.00000
  Sr3 Sr 0.24487 0.26214 0.49486 1.00000
  Ca1 Ca 0.74792 0.24823 0.74932 1.00000
  Ca2 Ca 0.25313 0.75247 0.25122 1.00000
  Os1 Os 0.75238 0.25100 0.25375 1.00000
  Os2 Os 0.24718 0.74912 0.74558 1.00000
  O1 O 0.20078 0.69701 0.51754 1.00000
  O2 O 0.70430 0.21631 0.02207 1.00000
  O3 O 0.02384 0.06054 0.24604 1.00000
  O4 O 0.51858 0.56134 0.73745 1.00000
  O5 O 0.79669 0.29797 0.48245 1.00000
  O6 O 0.28094 0.80344 0.97663 1.00000
  O7 O 0.97522 0.93606 0.74312 1.00000
  O8 O 0.48142 0.44185 0.25831 1.00000
  O9 O 0.43634 0.01275 0.70506 1.00000
  O10 O 0.95161 0.50744 0.21857 1.00000
  O11 O 0.56275 0.98778 0.29409 1.00000
  O12 O 0.06515 0.48051 0.79107 1.00000
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