Sr8(TiS3)7
Alexandria ALEXAlex-ID: agm005237649 · Space group: P3 (#143)
Basic Information
Formula
Sr8(TiS3)7
Alex-ID
agm005237649
Elements
3
Sites
108
Space group
P3 (#143)
Crystal system
trigonal
Volume
2,449.20
ų
Cell a
11.6157
Å
Cell b
11.6157
Å
Cell c
20.9607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr8(TiS3)7
Sr
24.00 · 22.2%
Ti
21.00 · 19.4%
S
63.00 · 58.3%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-2.0786
eV/atom
Corrected total energy
-690.8621
eV
Raw total energy
-649.0641
eV
Electronic Structure
Indirect band gap
0.4545
eV
Direct band gap
0.4545
eV
DOS at Fermi level
1.0912
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A7B8C21_0_spg143
Decomposition
Sr(TiS2)4 Sr(TiS2)8 SrS
Computed at
2023-04-20 09:12:38.312868
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: agm005237649).
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 agm005237649
data_agm005237649
_cell_length_a 11.61568
_cell_length_b 11.61568
_cell_length_c 20.96065
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 2449.20160
_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 0.01746 0.67362 0.18704 1.00000
Sr2 Sr 0.29796 0.96814 0.32201 1.00000
Sr3 Sr 0.99593 0.36038 0.56271 1.00000
Sr4 Sr 0.29952 0.96277 0.05654 1.00000
Sr5 Sr 0.36446 0.00407 0.56271 1.00000
Sr6 Sr 0.03723 0.33675 0.05654 1.00000
Sr7 Sr 0.03186 0.32982 0.32201 1.00000
Sr8 Sr 0.32638 0.34383 0.18704 1.00000
Sr9 Sr 0.65617 0.98254 0.18704 1.00000
Sr10 Sr 0.32930 0.29662 0.67750 1.00000
Sr11 Sr 0.36405 0.36070 0.43521 1.00000
Sr12 Sr 0.33628 0.29804 0.94498 1.00000
Sr13 Sr 0.66325 0.70048 0.05654 1.00000
Sr14 Sr 0.63962 0.63554 0.56271 1.00000
Sr15 Sr 0.67018 0.70204 0.32201 1.00000
Sr16 Sr 0.35257 0.01783 0.81542 1.00000
Sr17 Sr 0.66526 0.64743 0.81542 1.00000
Sr18 Sr 0.96732 0.67070 0.67750 1.00000
Sr19 Sr 0.96176 0.66372 0.94498 1.00000
Sr20 Sr 0.63930 0.00335 0.43521 1.00000
Sr21 Sr 0.70196 0.03824 0.94498 1.00000
Sr22 Sr 0.99665 0.63595 0.43521 1.00000
Sr23 Sr 0.70338 0.03268 0.67750 1.00000
Sr24 Sr 0.98217 0.33474 0.81542 1.00000
Ti1 Ti 0.33333 0.66667 0.66753 1.00000
Ti2 Ti 0.33333 0.66667 0.10444 1.00000
Ti3 Ti 0.33333 0.66667 0.24183 1.00000
Ti4 Ti 0.33333 0.66667 0.95695 1.00000
Ti5 Ti 0.00000 0.00000 0.99903 1.00000
Ti6 Ti 0.00000 0.00000 0.13803 1.00000
Ti7 Ti 0.33333 0.66667 0.81101 1.00000
Ti8 Ti 0.00000 0.00000 0.27539 1.00000
Ti9 Ti 0.00000 0.00000 0.57224 1.00000
Ti10 Ti 0.00000 0.00000 0.72067 1.00000
Ti11 Ti 0.00000 0.00000 0.85925 1.00000
Ti12 Ti 0.33333 0.66667 0.37972 1.00000
Ti13 Ti 0.33333 0.66667 0.52133 1.00000
Ti14 Ti 0.66667 0.33333 0.48036 1.00000
Ti15 Ti 0.66667 0.33333 0.62215 1.00000
Ti16 Ti 0.00000 0.00000 0.42426 1.00000
Ti17 Ti 0.66667 0.33333 0.18893 1.00000
Ti18 Ti 0.66667 0.33333 0.33282 1.00000
Ti19 Ti 0.66667 0.33333 0.75956 1.00000
Ti20 Ti 0.66667 0.33333 0.89682 1.00000
Ti21 Ti 0.66667 0.33333 0.04387 1.00000
S1 S 0.15634 0.98551 0.64803 1.00000
S2 S 0.15810 0.98157 0.20553 1.00000
S3 S 0.15591 0.97011 0.93018 1.00000
S4 S 0.14957 0.64271 0.31180 1.00000
S5 S 0.16909 0.66962 0.58943 1.00000
S6 S 0.16407 0.65874 0.03304 1.00000
S7 S 0.14750 0.59023 0.88391 1.00000
S8 S 0.23942 0.76314 0.73805 1.00000
S9 S 0.30693 0.82327 0.44886 1.00000
S10 S 0.16429 0.49879 0.17491 1.00000
S11 S 0.33450 0.83571 0.17491 1.00000
S12 S 0.01843 0.17653 0.20553 1.00000
S13 S 0.01449 0.17083 0.64803 1.00000
S14 S 0.17673 0.48366 0.44886 1.00000
S15 S 0.02989 0.18580 0.93018 1.00000
S16 S 0.23686 0.47628 0.73805 1.00000
S17 S 0.44273 0.85250 0.88391 1.00000
S18 S 0.49314 0.85043 0.31180 1.00000
S19 S 0.49468 0.83593 0.03304 1.00000
S20 S 0.33038 0.49947 0.58943 1.00000
S21 S 0.50053 0.83091 0.58943 1.00000
S22 S 0.18178 0.14612 0.79157 1.00000
S23 S 0.34126 0.50532 0.03304 1.00000
S24 S 0.16883 0.15832 0.34849 1.00000
S25 S 0.35729 0.50686 0.31180 1.00000
S26 S 0.18543 0.15646 0.06825 1.00000
S27 S 0.18584 0.09327 0.49848 1.00000
S28 S 0.40977 0.55727 0.88391 1.00000
S29 S 0.52372 0.76058 0.73805 1.00000
S30 S 0.50121 0.66550 0.17491 1.00000
S31 S 0.51634 0.69307 0.44886 1.00000
S32 S 0.49351 0.32463 0.55256 1.00000
S33 S 0.49900 0.33467 0.82661 1.00000
S34 S 0.47693 0.24084 0.26303 1.00000
S35 S 0.58171 0.43584 0.11685 1.00000
S36 S 0.81420 0.84409 0.93018 1.00000
S37 S 0.64318 0.49360 0.68959 1.00000
S38 S 0.82917 0.84366 0.64803 1.00000
S39 S 0.65775 0.49461 0.96814 1.00000
S40 S 0.82347 0.84190 0.20553 1.00000
S41 S 0.50067 0.16735 0.41135 1.00000
S42 S 0.66668 0.49933 0.41135 1.00000
S43 S 0.50539 0.16314 0.96814 1.00000
S44 S 0.50640 0.14958 0.68959 1.00000
S45 S 0.90743 0.81416 0.49848 1.00000
S46 S 0.56416 0.14587 0.11685 1.00000
S47 S 0.76391 0.52307 0.26303 1.00000
S48 S 0.97104 0.81457 0.06825 1.00000
S49 S 0.83111 0.50648 0.55256 1.00000
S50 S 0.98949 0.83117 0.34849 1.00000
S51 S 0.96434 0.81822 0.79157 1.00000
S52 S 0.66533 0.16433 0.82661 1.00000
S53 S 0.83567 0.50100 0.82661 1.00000
S54 S 0.67537 0.16889 0.55256 1.00000
S55 S 0.75916 0.23609 0.26303 1.00000
S56 S 0.85413 0.41829 0.11685 1.00000
S57 S 0.83686 0.34225 0.96814 1.00000
S58 S 0.83265 0.33332 0.41135 1.00000
S59 S 0.85042 0.35682 0.68959 1.00000
S60 S 0.84354 0.02896 0.06825 1.00000
S61 S 0.85388 0.03566 0.79157 1.00000
S62 S 0.84168 0.01051 0.34849 1.00000
S63 S 0.90673 0.09257 0.49848 1.00000
