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BaSrErSbO6

Alexandria ALEX

Alex-ID: agm011410171 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaSrErSbO6
Alex-ID
agm011410171
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
148.19
ų
Cell a
5.9259
Å
Cell b
5.9259
Å
Cell c
5.9594
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrErSbO6
Ba
1.00 · 10.0%
Sr
1.00 · 10.0%
Er
1.00 · 10.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-3.1075
eV/atom
Corrected total energy
-73.1217
eV
Raw total energy
-68.9080
eV

Electronic Structure

Indirect band gap
3.4573
eV
Direct band gap
3.4897
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_55_spg1

Decomposition

Sr2ErSbO6 Ba2ErSbO6

Computed at

2024-05-05 03:09:10.960120

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: agm011410171).

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 agm011410171
data_agm011410171
_cell_length_a     5.92590
_cell_length_b     5.92590
_cell_length_c     5.95938
_cell_angle_alpha  60.02140
_cell_angle_beta   60.02140
_cell_angle_gamma  60.14873
_cell_volume       148.19059
_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 0.25069 0.25069 0.24816 1.00000
  Sr1 Sr 0.74877 0.74877 0.76045 1.00000
  Er1 Er 0.50012 0.50012 0.50035 1.00000
  Sb1 Sb 0.99984 0.99984 0.00008 1.00000
  O1 O 0.76335 0.76335 0.30412 1.00000
  O2 O 0.23785 0.23785 0.71546 1.00000
  O3 O 0.73672 0.20165 0.78694 1.00000
  O4 O 0.27669 0.78432 0.19875 1.00000
  O5 O 0.78432 0.27669 0.19875 1.00000
  O6 O 0.20165 0.73672 0.78694 1.00000
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