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BaEuNbBiO6

Alexandria ALEX

Alex-ID: agm005258535 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaEuNbBiO6
Alex-ID
agm005258535
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.14
ų
Cell a
6.0004
Å
Cell b
6.1018
Å
Cell c
8.5539
Å
α angle
90.52
°
β angle
90.80
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEuNbBiO6
Ba
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
0.0753
eV/atom
Formation energy
-2.8293
eV/atom
Corrected total energy
-168.3803
eV
Raw total energy
-159.9529
eV

Electronic Structure

Indirect band gap
0.1056
eV
Direct band gap
0.1115
eV
DOS at Fermi level
39.2890
Total magnetisation
13.9863
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ba3Nb2O8 Bi2O3 Eu3NbO6 Bi

Computed at

2023-05-08 12:52:06.303626

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: agm005258535).

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 agm005258535
data_agm005258535
_cell_length_a     6.00040
_cell_length_b     6.10178
_cell_length_c     8.55387
_cell_angle_alpha  90.52322
_cell_angle_beta   90.79781
_cell_angle_gamma  89.93125
_cell_volume       313.14021
_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 0.50391 0.53258 0.25046 1.00000
  Ba2 Ba 0.49609 0.46742 0.74954 1.00000
  Eu1 Eu 0.98408 0.04162 0.25224 1.00000
  Eu2 Eu 0.01592 0.95838 0.74776 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 0.23564 0.19582 0.94211 1.00000
  O2 O 0.27499 0.68822 0.52892 1.00000
  O3 O 0.76436 0.80418 0.05789 1.00000
  O4 O 0.72501 0.31178 0.47108 1.00000
  O5 O 0.30067 0.73993 0.95185 1.00000
  O6 O 0.17842 0.22091 0.55384 1.00000
  O7 O 0.69933 0.26007 0.04815 1.00000
  O8 O 0.82158 0.77909 0.44616 1.00000
  O9 O 0.39410 0.99351 0.22781 1.00000
  O10 O 0.06703 0.44763 0.27058 1.00000
  O11 O 0.60590 0.00649 0.77219 1.00000
  O12 O 0.93297 0.55237 0.72942 1.00000
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