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SrEuNbBiO6

Alexandria ALEX

Alex-ID: agm005272912 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrEuNbBiO6
Alex-ID
agm005272912
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.10
ų
Cell a
5.8580
Å
Cell b
6.0910
Å
Cell c
8.4106
Å
α angle
90.13
°
β angle
90.19
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrEuNbBiO6
Sr
2.00 · 10.0%
Eu
2.00 · 10.0%
Nb
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-2.8629
eV/atom
Corrected total energy
-168.5856
eV
Raw total energy
-160.1581
eV

Electronic Structure

Indirect band gap
0.1016
eV
Direct band gap
0.1093
eV
DOS at Fermi level
41.1040
Total magnetisation
13.9873
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Sr(BiO2)2 Sr2Nb2O7 Bi2O3 Eu3NbO6 Bi

Computed at

2023-05-08 12:51:09.913343

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: agm005272912).

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 agm005272912
data_agm005272912
_cell_length_a     5.85804
_cell_length_b     6.09101
_cell_length_c     8.41059
_cell_angle_alpha  90.12922
_cell_angle_beta   90.19389
_cell_angle_gamma  90.01773
_cell_volume       300.09883
_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
  Sr1 Sr 0.01209 0.05187 0.75297 1.00000
  Sr2 Sr 0.98791 0.94813 0.24703 1.00000
  Eu1 Eu 0.48161 0.55305 0.74879 1.00000
  Eu2 Eu 0.51839 0.44695 0.25121 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.78301 0.18153 0.04620 1.00000
  O2 O 0.72135 0.68462 0.44469 1.00000
  O3 O 0.21699 0.81847 0.95380 1.00000
  O4 O 0.27865 0.31538 0.55531 1.00000
  O5 O 0.67456 0.72090 0.06328 1.00000
  O6 O 0.81989 0.22616 0.43666 1.00000
  O7 O 0.32544 0.27910 0.93672 1.00000
  O8 O 0.18011 0.77384 0.56334 1.00000
  O9 O 0.60086 0.95087 0.77103 1.00000
  O10 O 0.88592 0.46049 0.72804 1.00000
  O11 O 0.39914 0.04913 0.22897 1.00000
  O12 O 0.11408 0.53951 0.27196 1.00000
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