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Ba4Er2SbOsO12

Alexandria ALEX

Alex-ID: agm011280974 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Er2SbOsO12
Alex-ID
agm011280974
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
302.04
ų
Cell a
10.3506
Å
Cell b
10.3506
Å
Cell c
10.3506
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Er2SbOsO12
Ba
4.00 · 20.0%
Er
2.00 · 10.0%
Sb
1.00 · 5.0%
Os
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0059
eV/atom
Corrected total energy
-151.7803
eV
Raw total energy
-143.3528
eV

Electronic Structure

Indirect band gap
0.6142
eV
Direct band gap
0.6272
eV
DOS at Fermi level
-0.1989
Total magnetisation
3.0006
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Ba4Er2SbOsO12

Computed at

2024-07-24 04:54:07.981877

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: agm011280974).

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 agm011280974
data_agm011280974
_cell_length_a     10.35060
_cell_length_b     10.35060
_cell_length_c     10.35060
_cell_angle_alpha  33.57122
_cell_angle_beta   33.57122
_cell_angle_gamma  33.57122
_cell_volume       302.03508
_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 0.87603 0.87603 0.87603 1.00000
  Ba2 Ba 0.37409 0.37409 0.37409 1.00000
  Ba3 Ba 0.62591 0.62591 0.62591 1.00000
  Ba4 Ba 0.12397 0.12397 0.12397 1.00000
  Er1 Er 0.25008 0.25008 0.25008 1.00000
  Er2 Er 0.74992 0.74992 0.74992 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.11834 0.64560 0.11834 1.00000
  O2 O 0.61885 0.14275 0.61885 1.00000
  O3 O 0.38115 0.85725 0.38115 1.00000
  O4 O 0.88166 0.35440 0.88166 1.00000
  O5 O 0.38115 0.38115 0.85725 1.00000
  O6 O 0.88166 0.88166 0.35440 1.00000
  O7 O 0.11834 0.11834 0.64560 1.00000
  O8 O 0.61885 0.61885 0.14275 1.00000
  O9 O 0.64560 0.11834 0.11834 1.00000
  O10 O 0.14275 0.61885 0.61885 1.00000
  O11 O 0.85725 0.38115 0.38115 1.00000
  O12 O 0.35440 0.88166 0.88166 1.00000
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