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Ba2SrIrO6

Alexandria ALEX

Alex-ID: agm017354321 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2SrIrO6
Alex-ID
agm017354321
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
325.20
ų
Cell a
6.1037
Å
Cell b
6.1616
Å
Cell c
10.5511
Å
α angle
55.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrIrO6
Ba
4.00 · 20.0%
Sr
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4687
eV/atom
Corrected total energy
-137.6635
eV
Raw total energy
-129.2360
eV

Electronic Structure

Indirect band gap
0.0167
eV
Direct band gap
0.0167
eV
DOS at Fermi level
8.7468
Total magnetisation
5.9428
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Ba2SrIrO6

Computed at

2024-09-13 12:49:32.509559

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: agm017354321).

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 agm017354321
data_agm017354321
_cell_length_a     6.10374
_cell_length_b     6.16163
_cell_length_c     10.55108
_cell_angle_alpha  55.03614
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.19582
_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 0.01764 0.74174 0.25217 1.00000
  Ba2 Ba 0.48236 0.74174 0.75217 1.00000
  Ba3 Ba 0.98236 0.25826 0.74783 1.00000
  Ba4 Ba 0.51764 0.25826 0.24783 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  O1 O 0.29310 0.29404 0.46669 1.00000
  O2 O 0.20690 0.29404 0.96669 1.00000
  O3 O 0.70690 0.70596 0.53331 1.00000
  O4 O 0.79310 0.70596 0.03331 1.00000
  O5 O 0.24435 0.66628 0.03552 1.00000
  O6 O 0.25565 0.66628 0.53552 1.00000
  O7 O 0.75565 0.33372 0.96448 1.00000
  O8 O 0.74435 0.33372 0.46448 1.00000
  O9 O 0.49034 0.78420 0.27849 1.00000
  O10 O 0.00966 0.78420 0.77849 1.00000
  O11 O 0.50966 0.21580 0.72151 1.00000
  O12 O 0.99034 0.21580 0.22151 1.00000
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