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Ba3SrEr2(BiO6)2

Alexandria ALEX

Alex-ID: agm010759832 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3SrEr2(BiO6)2
Alex-ID
agm010759832
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
320.49
ų
Cell a
6.1052
Å
Cell b
6.1010
Å
Cell c
8.6044
Å
α angle
89.93
°
β angle
89.88
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrEr2(BiO6)2
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Er
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.8481
eV/atom
Corrected total energy
-140.8054
eV
Raw total energy
-132.3779
eV

Electronic Structure

Indirect band gap
1.7392
eV
Direct band gap
1.7783
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2ErBiO6 Ba2ErBiO6

Computed at

2024-04-08 09:38:12

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: agm010759832).

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 agm010759832
data_agm010759832
_cell_length_a     6.10517
_cell_length_b     6.10103
_cell_length_c     8.60436
_cell_angle_alpha  89.92756
_cell_angle_beta   89.87662
_cell_angle_gamma  89.82367
_cell_volume       320.49069
_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 0.49814 0.98855 0.74968 1.00000
  Ba2 Ba 0.99658 0.51034 0.24941 1.00000
  Ba3 Ba 0.50772 0.01551 0.25022 1.00000
  Sr1 Sr 0.00599 0.47056 0.75003 1.00000
  Er1 Er 0.50033 0.50103 0.99776 1.00000
  Er2 Er 0.00062 0.99738 0.50167 1.00000
  Bi1 Bi 0.50062 0.50072 0.50279 1.00000
  Bi2 Bi 0.99959 0.99883 0.99761 1.00000
  O1 O 0.76171 0.27080 0.46663 1.00000
  O2 O 0.26060 0.23023 0.97126 1.00000
  O3 O 0.22998 0.71879 0.54517 1.00000
  O4 O 0.73133 0.77756 0.02462 1.00000
  O5 O 0.72275 0.76820 0.47440 1.00000
  O6 O 0.21524 0.72685 0.95579 1.00000
  O7 O 0.27007 0.23917 0.53051 1.00000
  O8 O 0.77301 0.26420 0.03327 1.00000
  O9 O 0.57913 0.49753 0.74522 1.00000
  O10 O 0.05776 0.98396 0.24403 1.00000
  O11 O 0.44499 0.50528 0.25577 1.00000
  O12 O 0.94382 0.03450 0.75415 1.00000
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