Sr6Ta4S13O3
Alexandria ALEXAlex-ID: agm017040591 · Space group: Pnma (#62)
Basic Information
Formula
Sr6Ta4S13O3
Alex-ID
agm017040591
Elements
4
Sites
104
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,556.60
ų
Cell a
7.6742
Å
Cell b
13.9814
Å
Cell c
23.8277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ta4S13O3
Sr
24.00 · 23.1%
Ta
16.00 · 15.4%
S
52.00 · 50.0%
O
12.00 · 11.5%
Energy & Stability
Energy above hull
0.0337
eV/atom
Formation energy
-2.2084
eV/atom
Corrected total energy
-733.9939
eV
Raw total energy
-691.0665
eV
Electronic Structure
Indirect band gap
2.5243
eV
Direct band gap
2.5260
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6D13_0_spg62
Decomposition
SrTa2O6 Sr17(Ta5S21)2 SrS
Computed at
2025-02-10 06:47:33.173851
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: agm017040591).
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 agm017040591
data_agm017040591
_cell_length_a 7.67417
_cell_length_b 13.98139
_cell_length_c 23.82765
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2556.60251
_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
Sr1 Sr 0.90451 0.25000 0.44434 1.00000
Sr2 Sr 0.73462 0.75000 0.83253 1.00000
Sr3 Sr 0.08750 0.91617 0.72304 1.00000
Sr4 Sr 0.58750 0.41617 0.77696 1.00000
Sr5 Sr 0.91250 0.08383 0.27696 1.00000
Sr6 Sr 0.73041 0.98327 0.58119 1.00000
Sr7 Sr 0.73041 0.51673 0.58119 1.00000
Sr8 Sr 0.23462 0.25000 0.66747 1.00000
Sr9 Sr 0.09549 0.75000 0.55566 1.00000
Sr10 Sr 0.76538 0.75000 0.33253 1.00000
Sr11 Sr 0.26959 0.01673 0.41881 1.00000
Sr12 Sr 0.41250 0.58383 0.22304 1.00000
Sr13 Sr 0.76959 0.98327 0.08119 1.00000
Sr14 Sr 0.40451 0.75000 0.05566 1.00000
Sr15 Sr 0.23041 0.48327 0.91881 1.00000
Sr16 Sr 0.26538 0.25000 0.16747 1.00000
Sr17 Sr 0.41250 0.91617 0.22304 1.00000
Sr18 Sr 0.58750 0.08383 0.77696 1.00000
Sr19 Sr 0.08750 0.58383 0.72304 1.00000
Sr20 Sr 0.26959 0.48327 0.41881 1.00000
Sr21 Sr 0.59549 0.25000 0.94434 1.00000
Sr22 Sr 0.23041 0.01673 0.91881 1.00000
Sr23 Sr 0.76959 0.51673 0.08119 1.00000
Sr24 Sr 0.91250 0.41617 0.27696 1.00000
Ta1 Ta 0.70648 0.49662 0.91653 1.00000
Ta2 Ta 0.40337 0.25000 0.33111 1.00000
Ta3 Ta 0.79482 0.25000 0.16649 1.00000
Ta4 Ta 0.29352 0.99662 0.08347 1.00000
Ta5 Ta 0.90337 0.75000 0.16889 1.00000
Ta6 Ta 0.59663 0.75000 0.66889 1.00000
Ta7 Ta 0.09663 0.25000 0.83111 1.00000
Ta8 Ta 0.29482 0.75000 0.33351 1.00000
Ta9 Ta 0.20648 0.99662 0.58347 1.00000
Ta10 Ta 0.29352 0.50338 0.08347 1.00000
Ta11 Ta 0.70648 0.00338 0.91653 1.00000
Ta12 Ta 0.79352 0.49662 0.41653 1.00000
Ta13 Ta 0.79352 0.00338 0.41653 1.00000
Ta14 Ta 0.70518 0.25000 0.66649 1.00000
Ta15 Ta 0.20518 0.75000 0.83351 1.00000
Ta16 Ta 0.20648 0.50338 0.58347 1.00000
S1 S 0.37042 0.04114 0.66020 1.00000
S2 S 0.43794 0.75000 0.41537 1.00000
S3 S 0.12962 0.61319 0.32044 1.00000
S4 S 0.87042 0.95886 0.83980 1.00000
S5 S 0.79585 0.75000 0.08054 1.00000
S6 S 0.12578 0.59563 0.02610 1.00000
S7 S 0.41775 0.38034 0.03578 1.00000
S8 S 0.12578 0.90437 0.02610 1.00000
S9 S 0.91775 0.61966 0.46422 1.00000
S10 S 0.62962 0.38681 0.17956 1.00000
S11 S 0.12962 0.88681 0.32044 1.00000
S12 S 0.08225 0.11966 0.53578 1.00000
S13 S 0.70311 0.25000 0.33182 1.00000
S14 S 0.20415 0.25000 0.91946 1.00000
S15 S 0.62578 0.40437 0.47390 1.00000
S16 S 0.19915 0.11719 0.78679 1.00000
S17 S 0.37042 0.45886 0.66020 1.00000
S18 S 0.30085 0.11719 0.28679 1.00000
S19 S 0.37038 0.88681 0.82044 1.00000
S20 S 0.87422 0.40437 0.97390 1.00000
S21 S 0.87038 0.38681 0.67956 1.00000
S22 S 0.29585 0.25000 0.41946 1.00000
S23 S 0.29689 0.75000 0.66818 1.00000
S24 S 0.37038 0.61319 0.82044 1.00000
S25 S 0.06206 0.75000 0.91537 1.00000
S26 S 0.58225 0.61966 0.96422 1.00000
S27 S 0.56206 0.25000 0.58463 1.00000
S28 S 0.80085 0.61719 0.21321 1.00000
S29 S 0.37422 0.59563 0.52610 1.00000
S30 S 0.37422 0.90437 0.52610 1.00000
S31 S 0.12958 0.45886 0.16020 1.00000
S32 S 0.62578 0.09563 0.47390 1.00000
S33 S 0.62962 0.11319 0.17956 1.00000
S34 S 0.70415 0.75000 0.58054 1.00000
S35 S 0.58225 0.88034 0.96422 1.00000
S36 S 0.91775 0.88034 0.46422 1.00000
S37 S 0.79689 0.25000 0.83182 1.00000
S38 S 0.41775 0.11966 0.03578 1.00000
S39 S 0.30085 0.38281 0.28679 1.00000
S40 S 0.08225 0.38034 0.53578 1.00000
S41 S 0.12958 0.04114 0.16020 1.00000
S42 S 0.69915 0.61719 0.71321 1.00000
S43 S 0.87038 0.11319 0.67956 1.00000
S44 S 0.93794 0.25000 0.08463 1.00000
S45 S 0.87422 0.09563 0.97390 1.00000
S46 S 0.62958 0.54114 0.33980 1.00000
S47 S 0.80085 0.88281 0.21321 1.00000
S48 S 0.20311 0.75000 0.16818 1.00000
S49 S 0.19915 0.38281 0.78679 1.00000
S50 S 0.62958 0.95886 0.33980 1.00000
S51 S 0.87042 0.54114 0.83980 1.00000
S52 S 0.69915 0.88281 0.71321 1.00000
O1 O 0.96637 0.25000 0.22116 1.00000
O2 O 0.03170 0.58308 0.60964 1.00000
O3 O 0.03363 0.75000 0.77884 1.00000
O4 O 0.03170 0.91692 0.60964 1.00000
O5 O 0.96830 0.41692 0.39036 1.00000
O6 O 0.46830 0.58308 0.10964 1.00000
O7 O 0.53170 0.08308 0.89036 1.00000
O8 O 0.46637 0.75000 0.27884 1.00000
O9 O 0.53170 0.41692 0.89036 1.00000
O10 O 0.46830 0.91692 0.10964 1.00000
O11 O 0.53363 0.25000 0.72116 1.00000
O12 O 0.96830 0.08308 0.39036 1.00000
