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Ba3SrEr2(OsO6)2

Alexandria ALEX

Alex-ID: agm010813664 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3SrEr2(OsO6)2
Alex-ID
agm010813664
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
294.90
ų
Cell a
5.9322
Å
Cell b
5.9327
Å
Cell c
8.3793
Å
α angle
90.15
°
β angle
89.98
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrEr2(OsO6)2
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Er
2.00 · 10.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.8926
eV/atom
Corrected total energy
-156.3940
eV
Raw total energy
-147.9665
eV

Electronic Structure

Indirect band gap
0.0348
eV
Direct band gap
0.0417
eV
DOS at Fermi level
3.8837
Total magnetisation
5.9127
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2ErOsO6 Ba2ErOsO6

Computed at

2024-07-24 07:42:46.828970

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: agm010813664).

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 agm010813664
data_agm010813664
_cell_length_a     5.93215
_cell_length_b     5.93272
_cell_length_c     8.37932
_cell_angle_alpha  90.14585
_cell_angle_beta   89.98146
_cell_angle_gamma  90.15227
_cell_volume       294.89809
_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 0.74981 0.74950 0.50016 1.00000
  Ba2 Ba 0.24964 0.25011 0.00004 1.00000
  Ba3 Ba 0.25228 0.24826 0.49998 1.00000
  Sr1 Sr 0.74445 0.75784 0.99918 1.00000
  Er1 Er 0.75110 0.25112 0.75142 1.00000
  Er2 Er 0.24864 0.74907 0.24851 1.00000
  Os1 Os 0.74907 0.24929 0.24788 1.00000
  Os2 Os 0.25117 0.75047 0.75218 1.00000
  O1 O 0.23066 0.73383 0.51443 1.00000
  O2 O 0.72984 0.22231 0.01265 1.00000
  O3 O 0.99469 0.02143 0.24577 1.00000
  O4 O 0.49504 0.52089 0.75118 1.00000
  O5 O 0.76982 0.26630 0.48560 1.00000
  O6 O 0.28210 0.76633 0.98741 1.00000
  O7 O 0.00671 0.97924 0.75753 1.00000
  O8 O 0.50310 0.47638 0.24963 1.00000
  O9 O 0.48236 0.99229 0.73324 1.00000
  O10 O 0.97014 0.50073 0.22470 1.00000
  O11 O 0.52317 0.00214 0.26564 1.00000
  O12 O 0.01620 0.51248 0.77288 1.00000
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