Ba6Nb4S13O3
Alexandria ALEXAlex-ID: agm005245574 · Space group: Pnma (#62)
Basic Information
Formula
Ba6Nb4S13O3
Alex-ID
agm005245574
Elements
4
Sites
104
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,838.55
ų
Cell a
7.9510
Å
Cell b
14.4943
Å
Cell c
24.6306
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6Nb4S13O3
Ba
24.00 · 23.1%
Nb
16.00 · 15.4%
S
52.00 · 50.0%
O
12.00 · 11.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2078
eV/atom
Corrected total energy
-710.9988
eV
Raw total energy
-668.0714
eV
Electronic Structure
Indirect band gap
2.2944
eV
Direct band gap
2.2963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6D13_0_spg62
Decomposition
Ba6Nb4S13O3
Computed at
2023-05-03 18:19:22.923508
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: agm005245574).
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 agm005245574
data_agm005245574
_cell_length_a 7.95102
_cell_length_b 14.49431
_cell_length_c 24.63064
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2838.54750
_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 0.60290 0.25000 0.44816 1.00000
Ba2 Ba 0.76130 0.75000 0.84187 1.00000
Ba3 Ba 0.40329 0.91815 0.72479 1.00000
Ba4 Ba 0.90329 0.41815 0.77521 1.00000
Ba5 Ba 0.59671 0.08185 0.27521 1.00000
Ba6 Ba 0.76767 0.98557 0.58234 1.00000
Ba7 Ba 0.76767 0.51443 0.58234 1.00000
Ba8 Ba 0.26130 0.25000 0.65813 1.00000
Ba9 Ba 0.39710 0.75000 0.55184 1.00000
Ba10 Ba 0.73870 0.75000 0.34187 1.00000
Ba11 Ba 0.23233 0.01443 0.41766 1.00000
Ba12 Ba 0.09671 0.58185 0.22479 1.00000
Ba13 Ba 0.73233 0.98557 0.08234 1.00000
Ba14 Ba 0.10290 0.75000 0.05184 1.00000
Ba15 Ba 0.26767 0.48557 0.91766 1.00000
Ba16 Ba 0.23870 0.25000 0.15813 1.00000
Ba17 Ba 0.09671 0.91815 0.22479 1.00000
Ba18 Ba 0.90329 0.08185 0.77521 1.00000
Ba19 Ba 0.40329 0.58185 0.72479 1.00000
Ba20 Ba 0.23233 0.48557 0.41766 1.00000
Ba21 Ba 0.89710 0.25000 0.94816 1.00000
Ba22 Ba 0.26767 0.01443 0.91766 1.00000
Ba23 Ba 0.73233 0.51443 0.08234 1.00000
Ba24 Ba 0.59671 0.41815 0.27521 1.00000
Nb1 Nb 0.78417 0.49597 0.91644 1.00000
Nb2 Nb 0.10300 0.25000 0.32897 1.00000
Nb3 Nb 0.72107 0.25000 0.16506 1.00000
Nb4 Nb 0.21583 0.99597 0.08356 1.00000
Nb5 Nb 0.60300 0.75000 0.17103 1.00000
Nb6 Nb 0.89700 0.75000 0.67103 1.00000
Nb7 Nb 0.39700 0.25000 0.82897 1.00000
Nb8 Nb 0.22107 0.75000 0.33494 1.00000
Nb9 Nb 0.28417 0.99597 0.58356 1.00000
Nb10 Nb 0.21583 0.50403 0.08356 1.00000
Nb11 Nb 0.78417 0.00403 0.91644 1.00000
Nb12 Nb 0.71583 0.49597 0.41644 1.00000
Nb13 Nb 0.71583 0.00403 0.41644 1.00000
Nb14 Nb 0.77893 0.25000 0.66506 1.00000
Nb15 Nb 0.27893 0.75000 0.83494 1.00000
Nb16 Nb 0.28417 0.50403 0.58356 1.00000
S1 S 0.12038 0.04091 0.65671 1.00000
S2 S 0.10034 0.75000 0.41780 1.00000
S3 S 0.38053 0.61763 0.32060 1.00000
S4 S 0.62038 0.95908 0.84329 1.00000
S5 S 0.70636 0.75000 0.08507 1.00000
S6 S 0.37700 0.59260 0.02737 1.00000
S7 S 0.09555 0.38375 0.03756 1.00000
S8 S 0.37700 0.90740 0.02737 1.00000
S9 S 0.59555 0.61625 0.46244 1.00000
S10 S 0.88053 0.38237 0.17940 1.00000
S11 S 0.38053 0.88237 0.32060 1.00000
S12 S 0.40445 0.11625 0.53756 1.00000
S13 S 0.81273 0.25000 0.33123 1.00000
S14 S 0.29364 0.25000 0.91493 1.00000
S15 S 0.87700 0.40740 0.47263 1.00000
S16 S 0.29770 0.12022 0.78629 1.00000
S17 S 0.12038 0.45909 0.65671 1.00000
S18 S 0.20230 0.12022 0.28629 1.00000
S19 S 0.11947 0.88237 0.82060 1.00000
S20 S 0.62300 0.40740 0.97263 1.00000
S21 S 0.61947 0.38237 0.67940 1.00000
S22 S 0.20636 0.25000 0.41493 1.00000
S23 S 0.18727 0.75000 0.66877 1.00000
S24 S 0.11947 0.61763 0.82060 1.00000
S25 S 0.39966 0.75000 0.91780 1.00000
S26 S 0.90445 0.61625 0.96244 1.00000
S27 S 0.89966 0.25000 0.58220 1.00000
S28 S 0.70230 0.62022 0.21371 1.00000
S29 S 0.12300 0.59260 0.52737 1.00000
S30 S 0.12300 0.90740 0.52737 1.00000
S31 S 0.37962 0.45909 0.15671 1.00000
S32 S 0.87700 0.09260 0.47263 1.00000
S33 S 0.88053 0.11763 0.17940 1.00000
S34 S 0.79364 0.75000 0.58507 1.00000
S35 S 0.90445 0.88375 0.96244 1.00000
S36 S 0.59555 0.88375 0.46244 1.00000
S37 S 0.68727 0.25000 0.83123 1.00000
S38 S 0.09555 0.11625 0.03756 1.00000
S39 S 0.20230 0.37978 0.28629 1.00000
S40 S 0.40445 0.38375 0.53756 1.00000
S41 S 0.37962 0.04091 0.15671 1.00000
S42 S 0.79770 0.62022 0.71371 1.00000
S43 S 0.61947 0.11763 0.67940 1.00000
S44 S 0.60034 0.25000 0.08220 1.00000
S45 S 0.62300 0.09260 0.97263 1.00000
S46 S 0.87962 0.54092 0.34329 1.00000
S47 S 0.70230 0.87978 0.21371 1.00000
S48 S 0.31273 0.75000 0.16877 1.00000
S49 S 0.29770 0.37978 0.78629 1.00000
S50 S 0.87962 0.95908 0.34329 1.00000
S51 S 0.62038 0.54092 0.84329 1.00000
S52 S 0.79770 0.87978 0.71371 1.00000
O1 O 0.54782 0.25000 0.21537 1.00000
O2 O 0.45299 0.58070 0.60933 1.00000
O3 O 0.45218 0.75000 0.78463 1.00000
O4 O 0.45299 0.91930 0.60933 1.00000
O5 O 0.54701 0.41930 0.39067 1.00000
O6 O 0.04701 0.58070 0.10933 1.00000
O7 O 0.95299 0.08070 0.89067 1.00000
O8 O 0.04782 0.75000 0.28463 1.00000
O9 O 0.95299 0.41930 0.89067 1.00000
O10 O 0.04701 0.91930 0.10933 1.00000
O11 O 0.95218 0.25000 0.71537 1.00000
O12 O 0.54701 0.08070 0.39067 1.00000
