Na8Bi5O14
Alexandria ALEXAlex-ID: agm005233436 · Space group: P-1 (#2)
Basic Information
Formula
Na8Bi5O14
Alex-ID
agm005233436
Elements
3
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
822.58
ų
Cell a
9.2118
Å
Cell b
11.5398
Å
Cell c
9.1635
Å
α angle
100.18
°
β angle
112.28
°
γ angle
105.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na8Bi5O14
Na
16.00 · 29.6%
Bi
10.00 · 18.5%
O
28.00 · 51.9%
Energy & Stability
Energy above hull
0.0639
eV/atom
Formation energy
-1.6513
eV/atom
Corrected total energy
-287.9138
eV
Raw total energy
-268.2497
eV
Electronic Structure
Indirect band gap
0.1008
eV
Direct band gap
0.1025
eV
DOS at Fermi level
6.1990
Total magnetisation
1.8693
μB
Additional Information
Prototype ID
A5B8C14_0_spg2
Decomposition
Na2BiO3 Na3BiO4 Bi2O3
Computed at
2024-10-07 03:48:45
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: agm005233436).
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 agm005233436
data_agm005233436
_cell_length_a 9.21178
_cell_length_b 11.53975
_cell_length_c 9.16345
_cell_angle_alpha 100.17922
_cell_angle_beta 112.27618
_cell_angle_gamma 105.91792
_cell_volume 822.57633
_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
Na1 Na 0.67971 0.01821 0.45304 1.00000
Na2 Na 0.00000 0.00000 0.00000 1.00000
Na3 Na 0.68577 0.19883 0.20725 1.00000
Na4 Na 0.37688 0.17157 0.30645 1.00000
Na5 Na 0.01102 0.10630 0.38194 1.00000
Na6 Na 0.40991 0.27768 0.70050 1.00000
Na7 Na 0.46700 0.37947 0.11618 1.00000
Na8 Na 0.14743 0.42696 0.56596 1.00000
Na9 Na 0.50000 0.50000 0.50000 1.00000
Na10 Na 0.85257 0.57304 0.43404 1.00000
Na11 Na 0.53300 0.62053 0.88382 1.00000
Na12 Na 0.59009 0.72232 0.29950 1.00000
Na13 Na 0.98898 0.89370 0.61806 1.00000
Na14 Na 0.62312 0.82843 0.69355 1.00000
Na15 Na 0.31423 0.80117 0.79275 1.00000
Na16 Na 0.32029 0.98179 0.54696 1.00000
Bi1 Bi 0.70710 0.13821 0.85107 1.00000
Bi2 Bi 0.07993 0.20401 0.77342 1.00000
Bi3 Bi 0.76924 0.34425 0.60776 1.00000
Bi4 Bi 0.10902 0.31728 0.18760 1.00000
Bi5 Bi 0.81013 0.46624 0.03971 1.00000
Bi6 Bi 0.18987 0.53376 0.96029 1.00000
Bi7 Bi 0.89098 0.68272 0.81240 1.00000
Bi8 Bi 0.23076 0.65575 0.39224 1.00000
Bi9 Bi 0.92007 0.79599 0.22658 1.00000
Bi10 Bi 0.29290 0.86179 0.14893 1.00000
O1 O 0.51962 0.97062 0.79157 1.00000
O2 O 0.84512 0.04822 0.74885 1.00000
O3 O 0.57713 0.17122 0.61917 1.00000
O4 O 0.91269 0.23211 0.53792 1.00000
O5 O 0.17638 0.09907 0.65449 1.00000
O6 O 0.88075 0.14907 0.10581 1.00000
O7 O 0.61997 0.27707 0.96684 1.00000
O8 O 0.94033 0.32234 0.92949 1.00000
O9 O 0.62729 0.35546 0.37334 1.00000
O10 O 0.20343 0.21164 0.05408 1.00000
O11 O 0.24435 0.29703 0.41484 1.00000
O12 O 0.00153 0.56393 0.71319 1.00000
O13 O 0.69239 0.50819 0.77995 1.00000
O14 O 0.28744 0.40822 0.83965 1.00000
O15 O 0.71256 0.59178 0.16035 1.00000
O16 O 0.30761 0.49181 0.22005 1.00000
O17 O 0.99847 0.43607 0.28681 1.00000
O18 O 0.75565 0.70297 0.58516 1.00000
O19 O 0.79657 0.78836 0.94592 1.00000
O20 O 0.37271 0.64454 0.62666 1.00000
O21 O 0.05967 0.67766 0.07051 1.00000
O22 O 0.38003 0.72293 0.03316 1.00000
O23 O 0.11925 0.85093 0.89419 1.00000
O24 O 0.82362 0.90093 0.34551 1.00000
O25 O 0.08731 0.76789 0.46208 1.00000
O26 O 0.42287 0.82878 0.38083 1.00000
O27 O 0.15488 0.95178 0.25115 1.00000
O28 O 0.48038 0.02938 0.20843 1.00000
