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Ba3SrNd2(BiO6)2

Alexandria ALEX

Alex-ID: agm010770729 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3SrNd2(BiO6)2
Alex-ID
agm010770729
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
339.99
ų
Cell a
6.2002
Å
Cell b
6.2437
Å
Cell c
8.7827
Å
α angle
89.89
°
β angle
89.66
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrNd2(BiO6)2
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Nd
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.7639
eV/atom
Corrected total energy
-139.5416
eV
Raw total energy
-131.1142
eV

Electronic Structure

Indirect band gap
1.7418
eV
Direct band gap
1.8014
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba2NdBiO6 Sr2NdBiO6

Computed at

2024-04-08 08:56:32

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: agm010770729).

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 agm010770729
data_agm010770729
_cell_length_a     6.20024
_cell_length_b     6.24367
_cell_length_c     8.78271
_cell_angle_alpha  89.88837
_cell_angle_beta   89.65883
_cell_angle_gamma  89.90501
_cell_volume       339.99077
_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 0.49518 0.97589 0.74944 1.00000
  Ba2 Ba 0.99224 0.52155 0.24878 1.00000
  Ba3 Ba 0.51046 0.02897 0.25019 1.00000
  Sr1 Sr 0.01042 0.45887 0.75037 1.00000
  Nd1 Nd 0.49969 0.50172 0.99733 1.00000
  Nd2 Nd 0.00134 0.99591 0.50135 1.00000
  Bi1 Bi 0.50109 0.50016 0.50346 1.00000
  Bi2 Bi 0.99898 0.99915 0.99714 1.00000
  O1 O 0.76649 0.28594 0.46073 1.00000
  O2 O 0.26540 0.21370 0.96177 1.00000
  O3 O 0.22692 0.70209 0.55243 1.00000
  O4 O 0.72590 0.79491 0.03390 1.00000
  O5 O 0.70423 0.77296 0.46261 1.00000
  O6 O 0.19651 0.72242 0.94852 1.00000
  O7 O 0.28761 0.23400 0.54285 1.00000
  O8 O 0.79048 0.26979 0.04062 1.00000
  O9 O 0.59662 0.51257 0.73876 1.00000
  O10 O 0.07189 0.97789 0.23695 1.00000
  O11 O 0.43026 0.49072 0.26264 1.00000
  O12 O 0.92830 0.04079 0.76016 1.00000
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