Ba8Sb6S17
Alexandria ALEXAlex-ID: agm005234420 · Space group: P2/c (#13)
Basic Information
Formula
Ba8Sb6S17
Alex-ID
agm005234420
Elements
3
Sites
124
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
3,738.86
ų
Cell a
14.0530
Å
Cell b
11.6231
Å
Cell c
22.8944
Å
α angle
88.88
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba8Sb6S17
Ba
32.00 · 25.8%
Sb
24.00 · 19.4%
S
68.00 · 54.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6216
eV/atom
Corrected total energy
-642.2100
eV
Raw total energy
-597.0948
eV
Electronic Structure
Indirect band gap
1.4405
eV
Direct band gap
1.4405
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B8C17_1_spg13
Decomposition
Ba8Sb6S17
Computed at
2023-05-05 04:01:37.950545
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: agm005234420).
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 agm005234420
data_agm005234420
_cell_length_a 14.05304
_cell_length_b 11.62312
_cell_length_c 22.89438
_cell_angle_alpha 88.88347
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3738.86134
_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 0.84375 0.75474 0.93159 1.00000
Ba2 Ba 0.15625 0.75474 0.43159 1.00000
Ba3 Ba 0.34319 0.00000 0.75000 1.00000
Ba4 Ba 0.49590 0.24171 0.10094 1.00000
Ba5 Ba 0.51574 0.80036 0.61906 1.00000
Ba6 Ba 0.51574 0.19964 0.88094 1.00000
Ba7 Ba 0.50410 0.75829 0.89906 1.00000
Ba8 Ba 0.16066 0.17706 0.88359 1.00000
Ba9 Ba 0.48426 0.19964 0.38094 1.00000
Ba10 Ba 0.48247 0.50000 0.75000 1.00000
Ba11 Ba 0.83934 0.17706 0.38359 1.00000
Ba12 Ba 0.84095 0.14019 0.88492 1.00000
Ba13 Ba 0.16066 0.82294 0.61641 1.00000
Ba14 Ba 0.15905 0.85981 0.11508 1.00000
Ba15 Ba 0.49590 0.75829 0.39906 1.00000
Ba16 Ba 0.16327 0.50000 0.75000 1.00000
Ba17 Ba 0.83673 0.50000 0.25000 1.00000
Ba18 Ba 0.17004 0.77267 0.91070 1.00000
Ba19 Ba 0.15905 0.14019 0.38492 1.00000
Ba20 Ba 0.48426 0.80036 0.11906 1.00000
Ba21 Ba 0.84375 0.24526 0.56841 1.00000
Ba22 Ba 0.15532 0.50000 0.25000 1.00000
Ba23 Ba 0.15625 0.24526 0.06841 1.00000
Ba24 Ba 0.65681 0.00000 0.25000 1.00000
Ba25 Ba 0.84095 0.85981 0.61508 1.00000
Ba26 Ba 0.83934 0.82294 0.11641 1.00000
Ba27 Ba 0.51753 0.50000 0.25000 1.00000
Ba28 Ba 0.50410 0.24171 0.60094 1.00000
Ba29 Ba 0.17004 0.22733 0.58930 1.00000
Ba30 Ba 0.82996 0.22733 0.08930 1.00000
Ba31 Ba 0.82996 0.77267 0.41070 1.00000
Ba32 Ba 0.84468 0.50000 0.75000 1.00000
Sb1 Sb 0.31015 0.43744 0.42351 1.00000
Sb2 Sb 0.01580 0.43044 0.42515 1.00000
Sb3 Sb 0.99817 0.84052 0.28043 1.00000
Sb4 Sb 0.33213 0.46180 0.90916 1.00000
Sb5 Sb 0.34766 0.01957 0.99422 1.00000
Sb6 Sb 0.99817 0.15948 0.21957 1.00000
Sb7 Sb 0.31015 0.56256 0.07649 1.00000
Sb8 Sb 0.32232 0.15405 0.22231 1.00000
Sb9 Sb 0.01580 0.56956 0.07485 1.00000
Sb10 Sb 0.68985 0.43744 0.92351 1.00000
Sb11 Sb 0.66787 0.46180 0.40916 1.00000
Sb12 Sb 0.66787 0.53820 0.09084 1.00000
Sb13 Sb 0.98420 0.56956 0.57485 1.00000
Sb14 Sb 0.32232 0.84595 0.27769 1.00000
Sb15 Sb 0.65234 0.98043 0.00578 1.00000
Sb16 Sb 0.98420 0.43044 0.92515 1.00000
Sb17 Sb 0.67768 0.15405 0.72231 1.00000
Sb18 Sb 0.67768 0.84595 0.77769 1.00000
Sb19 Sb 0.65234 0.01957 0.49422 1.00000
Sb20 Sb 0.00183 0.84052 0.78043 1.00000
Sb21 Sb 0.34766 0.98043 0.50578 1.00000
Sb22 Sb 0.68985 0.56256 0.57649 1.00000
Sb23 Sb 0.33213 0.53820 0.59084 1.00000
Sb24 Sb 0.00183 0.15948 0.71957 1.00000
S1 S 0.84629 0.54303 0.04747 1.00000
S2 S 0.33518 0.26470 0.48570 1.00000
S3 S 0.00301 0.04617 0.62905 1.00000
S4 S 0.99382 0.65387 0.83392 1.00000
S5 S 0.17533 0.99230 0.50276 1.00000
S6 S 0.64363 0.01877 0.11356 1.00000
S7 S 0.71246 0.33499 0.83217 1.00000
S8 S 0.02325 0.75433 0.02085 1.00000
S9 S 0.82467 0.99230 0.00276 1.00000
S10 S 0.17089 0.17531 0.73949 1.00000
S11 S 0.28754 0.33499 0.33217 1.00000
S12 S 0.33789 0.96546 0.36708 1.00000
S13 S 0.64286 0.23152 0.48730 1.00000
S14 S 0.28754 0.66501 0.16783 1.00000
S15 S 0.29275 0.33361 0.16872 1.00000
S16 S 0.32489 0.66913 0.67295 1.00000
S17 S 0.66211 0.96546 0.86708 1.00000
S18 S 0.49128 0.19617 0.24117 1.00000
S19 S 0.32489 0.33087 0.82705 1.00000
S20 S 0.99382 0.34613 0.66609 1.00000
S21 S 0.52440 0.48482 0.89445 1.00000
S22 S 0.33518 0.73530 0.01430 1.00000
S23 S 0.50872 0.80383 0.75883 1.00000
S24 S 0.02325 0.24567 0.47915 1.00000
S25 S 0.32197 0.37406 0.65937 1.00000
S26 S 0.66482 0.73530 0.51430 1.00000
S27 S 0.67511 0.66913 0.17295 1.00000
S28 S 0.82911 0.17531 0.23949 1.00000
S29 S 0.00618 0.34613 0.16608 1.00000
S30 S 0.00184 0.34062 0.32947 1.00000
S31 S 0.52440 0.51518 0.60555 1.00000
S32 S 0.29275 0.66639 0.33128 1.00000
S33 S 0.17533 0.00770 0.99724 1.00000
S34 S 0.66482 0.26470 0.98570 1.00000
S35 S 0.70725 0.66639 0.83128 1.00000
S36 S 0.67803 0.37406 0.15937 1.00000
S37 S 0.15371 0.45697 0.95253 1.00000
S38 S 0.84629 0.45697 0.45253 1.00000
S39 S 0.67511 0.33087 0.32705 1.00000
S40 S 0.47560 0.51518 0.10555 1.00000
S41 S 0.97675 0.75433 0.52085 1.00000
S42 S 0.35714 0.23152 0.98730 1.00000
S43 S 0.35714 0.76848 0.51270 1.00000
S44 S 0.15371 0.54303 0.54747 1.00000
S45 S 0.99816 0.65938 0.67053 1.00000
S46 S 0.32197 0.62594 0.84063 1.00000
S47 S 0.50872 0.19617 0.74117 1.00000
S48 S 0.00618 0.65387 0.33391 1.00000
S49 S 0.82911 0.82469 0.26051 1.00000
S50 S 0.99699 0.04617 0.12905 1.00000
S51 S 0.66211 0.03454 0.63292 1.00000
S52 S 0.17089 0.82469 0.76051 1.00000
S53 S 0.82467 0.00770 0.49724 1.00000
S54 S 0.35637 0.01877 0.61356 1.00000
S55 S 0.64286 0.76848 0.01270 1.00000
S56 S 0.99816 0.34062 0.82947 1.00000
S57 S 0.97675 0.24567 0.97915 1.00000
S58 S 0.49128 0.80383 0.25883 1.00000
S59 S 0.33789 0.03454 0.13292 1.00000
S60 S 0.67803 0.62594 0.34063 1.00000
S61 S 0.47560 0.48482 0.39445 1.00000
S62 S 0.64363 0.98123 0.38644 1.00000
S63 S 0.70725 0.33361 0.66872 1.00000
S64 S 0.00184 0.65938 0.17053 1.00000
S65 S 0.71246 0.66501 0.66783 1.00000
S66 S 0.99699 0.95383 0.37095 1.00000
S67 S 0.35637 0.98123 0.88644 1.00000
S68 S 0.00301 0.95383 0.87095 1.00000
