Ba10Nb3Bi7O30
Alexandria ALEXAlex-ID: agm005237235 · Space group: P-1 (#2)
Basic Information
Formula
Ba10Nb3Bi7O30
Alex-ID
agm005237235
Elements
4
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
833.72
ų
Cell a
6.1921
Å
Cell b
13.8095
Å
Cell c
10.6591
Å
α angle
97.58
°
β angle
73.20
°
γ angle
77.62
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba10Nb3Bi7O30
Ba
10.00 · 20.0%
Nb
3.00 · 6.0%
Bi
7.00 · 14.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0003
eV/atom
Formation energy
-2.6007
eV/atom
Corrected total energy
-355.3867
eV
Raw total energy
-334.3180
eV
Electronic Structure
Indirect band gap
0.5941
eV
Direct band gap
0.5941
eV
DOS at Fermi level
-0.2156
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C10D30_3_spg2
Decomposition
BaBiO3 Ba2Bi2O5 Bi2O3 Ba3Nb2O8
Computed at
2024-10-07 19:40:45
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: agm005237235).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005237235
data_agm005237235
_cell_length_a 6.19208
_cell_length_b 13.80949
_cell_length_c 10.65911
_cell_angle_alpha 97.57858
_cell_angle_beta 73.19677
_cell_angle_gamma 77.61687
_cell_volume 833.71682
_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 0.94598 0.64883 0.44776 1.00000
Ba2 Ba 0.34078 0.45323 0.85236 1.00000
Ba3 Ba 0.74218 0.25791 0.24997 1.00000
Ba4 Ba 0.14448 0.05509 0.65368 1.00000
Ba5 Ba 0.55074 0.84748 0.04794 1.00000
Ba6 Ba 0.25782 0.74209 0.75003 1.00000
Ba7 Ba 0.65922 0.54677 0.14764 1.00000
Ba8 Ba 0.05402 0.35117 0.55224 1.00000
Ba9 Ba 0.44926 0.15252 0.95206 1.00000
Ba10 Ba 0.85552 0.94491 0.34632 1.00000
Nb1 Nb 0.89740 0.30048 0.90009 1.00000
Nb2 Nb 0.50000 0.50000 0.50000 1.00000
Nb3 Nb 0.10260 0.69952 0.09991 1.00000
Bi1 Bi 0.40154 0.79664 0.39922 1.00000
Bi2 Bi 0.80121 0.59663 0.80115 1.00000
Bi3 Bi 0.19879 0.40337 0.19885 1.00000
Bi4 Bi 0.59846 0.20336 0.60078 1.00000
Bi5 Bi 0.00000 0.00000 0.00000 1.00000
Bi6 Bi 0.70109 0.89990 0.69934 1.00000
Bi7 Bi 0.29891 0.10010 0.30066 1.00000
O1 O 0.01273 0.84060 0.52493 1.00000
O2 O 0.61278 0.04143 0.12721 1.00000
O3 O 0.20196 0.25155 0.74372 1.00000
O4 O 0.80520 0.45115 0.34341 1.00000
O5 O 0.40480 0.64391 0.94239 1.00000
O6 O 0.49537 0.88032 0.56734 1.00000
O7 O 0.08554 0.08227 0.17416 1.00000
O8 O 0.71048 0.28535 0.77634 1.00000
O9 O 0.31957 0.48277 0.37080 1.00000
O10 O 0.91956 0.67525 0.97088 1.00000
O11 O 0.67824 0.05468 0.67620 1.00000
O12 O 0.28123 0.25231 0.26948 1.00000
O13 O 0.88249 0.44698 0.87319 1.00000
O14 O 0.48018 0.64564 0.47771 1.00000
O15 O 0.08055 0.84226 0.07278 1.00000
O16 O 0.38722 0.95857 0.87279 1.00000
O17 O 0.98727 0.15940 0.47507 1.00000
O18 O 0.59520 0.35609 0.05761 1.00000
O19 O 0.19480 0.54885 0.65659 1.00000
O20 O 0.79804 0.74845 0.25628 1.00000
O21 O 0.91446 0.91773 0.82584 1.00000
O22 O 0.50463 0.11968 0.43266 1.00000
O23 O 0.08044 0.32475 0.02912 1.00000
O24 O 0.68043 0.51723 0.62920 1.00000
O25 O 0.28952 0.71465 0.22366 1.00000
O26 O 0.71877 0.74769 0.73052 1.00000
O27 O 0.32176 0.94532 0.32380 1.00000
O28 O 0.91945 0.15774 0.92722 1.00000
O29 O 0.51982 0.35436 0.52229 1.00000
O30 O 0.11751 0.55302 0.12681 1.00000
