Sr6Sb6S17

Alexandria ALEX

Alex-ID: agm005275067 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula

Sr6Sb6S17

Alex-ID

agm005275067

Elements

Sites

116

Space group

P2_12_12_1 (#19)

Crystal system

orthorhombic

Volume

3,058.52

Å³

Cell a

8.3849

Cell b

15.7314

Cell c

23.1869

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Sb6S17

24.00 · 20.7%

68.00 · 58.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4369

eV/atom

Corrected total energy

-586.8373

Raw total energy

-541.7221

Electronic Structure

Indirect band gap

1.7445

Direct band gap

1.7723

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B6C17_6_spg19

Decomposition

Sr6Sb6S17

Computed at

2023-05-05 00:24:30.014576

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: agm005275067).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005275067
data_agm005275067
_cell_length_a     8.38494
_cell_length_b     15.73144
_cell_length_c     23.18691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3058.52258
_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 0.25536 0.56191 0.95634 1.00000
  Sr2 Sr 0.75536 0.93809 0.04366 1.00000
  Sr3 Sr 0.74464 0.06191 0.54366 1.00000
  Sr4 Sr 0.24464 0.43809 0.45634 1.00000
  Sr5 Sr 0.24896 0.93605 0.04527 1.00000
  Sr6 Sr 0.74896 0.56395 0.95473 1.00000
  Sr7 Sr 0.75104 0.43605 0.45473 1.00000
  Sr8 Sr 0.25104 0.06395 0.54527 1.00000
  Sr9 Sr 0.25350 0.45310 0.78637 1.00000
  Sr10 Sr 0.75350 0.04690 0.21363 1.00000
  Sr11 Sr 0.74650 0.95310 0.71363 1.00000
  Sr12 Sr 0.24650 0.54690 0.28637 1.00000
  Sr13 Sr 0.24978 0.95759 0.71474 1.00000
  Sr14 Sr 0.74978 0.54241 0.28526 1.00000
  Sr15 Sr 0.75022 0.45759 0.78526 1.00000
  Sr16 Sr 0.25022 0.04241 0.21474 1.00000
  Sr17 Sr 0.25392 0.33602 0.62442 1.00000
  Sr18 Sr 0.75392 0.16398 0.37558 1.00000
  Sr19 Sr 0.74608 0.83602 0.87558 1.00000
  Sr20 Sr 0.24608 0.66398 0.12442 1.00000
  Sr21 Sr 0.25398 0.83719 0.87624 1.00000
  Sr22 Sr 0.75398 0.66281 0.12376 1.00000
  Sr23 Sr 0.74602 0.33719 0.62376 1.00000
  Sr24 Sr 0.24602 0.16281 0.37624 1.00000
  Sb1 Sb 0.48998 0.56892 0.60478 1.00000
  Sb2 Sb 0.98998 0.93108 0.39522 1.00000
  Sb3 Sb 0.51002 0.06892 0.89522 1.00000
  Sb4 Sb 0.01002 0.43108 0.10478 1.00000
  Sb5 Sb 0.98140 0.57530 0.58655 1.00000
  Sb6 Sb 0.48140 0.92470 0.41345 1.00000
  Sb7 Sb 0.01860 0.07530 0.91345 1.00000
  Sb8 Sb 0.51860 0.42470 0.08655 1.00000
  Sb9 Sb 0.49511 0.33630 0.93600 1.00000
  Sb10 Sb 0.99511 0.16370 0.06400 1.00000
  Sb11 Sb 0.50489 0.83630 0.56400 1.00000
  Sb12 Sb 0.00489 0.66370 0.43600 1.00000
  Sb13 Sb 0.99035 0.82937 0.58814 1.00000
  Sb14 Sb 0.49035 0.67063 0.41186 1.00000
  Sb15 Sb 0.00965 0.32937 0.91186 1.00000
  Sb16 Sb 0.50965 0.17063 0.08814 1.00000
  Sb17 Sb 0.01291 0.72045 0.73131 1.00000
  Sb18 Sb 0.51291 0.77955 0.26869 1.00000
  Sb19 Sb 0.98709 0.22045 0.76869 1.00000
  Sb20 Sb 0.48709 0.27955 0.23131 1.00000
  Sb21 Sb 0.49555 0.70226 0.74725 1.00000
  Sb22 Sb 0.99555 0.79774 0.25275 1.00000
  Sb23 Sb 0.50445 0.20226 0.75275 1.00000
  Sb24 Sb 0.00445 0.29774 0.24725 1.00000
  S1 S 0.49269 0.70842 0.92996 1.00000
  S2 S 0.99269 0.79158 0.07004 1.00000
  S3 S 0.50731 0.20842 0.57004 1.00000
  S4 S 0.00731 0.29158 0.42996 1.00000
  S5 S 0.35999 0.75076 0.00108 1.00000
  S6 S 0.85999 0.74924 0.99892 1.00000
  S7 S 0.64001 0.25076 0.49892 1.00000
  S8 S 0.14001 0.24924 0.50108 1.00000
  S9 S 0.99583 0.70705 0.92876 1.00000
  S10 S 0.49583 0.79295 0.07124 1.00000
  S11 S 0.00417 0.20705 0.57124 1.00000
  S12 S 0.50417 0.29295 0.42876 1.00000
  S13 S 0.26246 0.52580 0.66544 1.00000
  S14 S 0.76246 0.97420 0.33456 1.00000
  S15 S 0.73754 0.02580 0.83456 1.00000
  S16 S 0.23754 0.47420 0.16544 1.00000
  S17 S 0.49482 0.43481 0.54965 1.00000
  S18 S 0.99482 0.06519 0.45035 1.00000
  S19 S 0.50518 0.93481 0.95035 1.00000
  S20 S 0.00518 0.56519 0.04965 1.00000
  S21 S 0.23676 0.97088 0.33896 1.00000
  S22 S 0.73676 0.52912 0.66104 1.00000
  S23 S 0.76324 0.47088 0.16104 1.00000
  S24 S 0.26324 0.02912 0.83896 1.00000
  S25 S 0.00495 0.92893 0.94768 1.00000
  S26 S 0.50495 0.57107 0.05232 1.00000
  S27 S 0.99505 0.42893 0.55232 1.00000
  S28 S 0.49505 0.07107 0.44768 1.00000
  S29 S 0.21038 0.77854 0.65701 1.00000
  S30 S 0.78273 0.61908 0.50567 1.00000
  S31 S 0.21727 0.11908 0.99433 1.00000
  S32 S 0.71727 0.38092 0.00567 1.00000
  S33 S 0.49760 0.97241 0.61968 1.00000
  S34 S 0.99760 0.52759 0.38032 1.00000
  S35 S 0.50240 0.47241 0.88032 1.00000
  S36 S 0.00240 0.02759 0.11968 1.00000
  S37 S 0.21745 0.62013 0.50360 1.00000
  S38 S 0.71745 0.87987 0.49640 1.00000
  S39 S 0.78255 0.12013 0.99640 1.00000
  S40 S 0.28255 0.37987 0.00360 1.00000
  S41 S 0.77453 0.78127 0.65197 1.00000
  S42 S 0.27453 0.71873 0.34803 1.00000
  S43 S 0.22547 0.28127 0.84803 1.00000
  S44 S 0.72547 0.21873 0.15197 1.00000
  S45 S 0.99804 0.98018 0.62216 1.00000
  S46 S 0.49804 0.51982 0.37784 1.00000
  S47 S 0.00196 0.48018 0.87784 1.00000
  S48 S 0.50196 0.01982 0.12216 1.00000
  S49 S 0.29192 0.15495 0.68719 1.00000
  S50 S 0.79192 0.34505 0.31281 1.00000
  S51 S 0.70808 0.65495 0.81281 1.00000
  S52 S 0.20808 0.84505 0.18719 1.00000
  S53 S 0.25348 0.33710 0.30323 1.00000
  S54 S 0.75348 0.16290 0.69677 1.00000
  S55 S 0.74652 0.83710 0.19677 1.00000
  S56 S 0.24652 0.66290 0.80323 1.00000
  S57 S 0.00333 0.14729 0.27963 1.00000
  S58 S 0.50333 0.35271 0.72037 1.00000
  S59 S 0.99667 0.64729 0.22037 1.00000
  S60 S 0.49667 0.85271 0.77963 1.00000
  S61 S 0.50167 0.14192 0.28247 1.00000
  S62 S 0.00167 0.35808 0.71753 1.00000
  S63 S 0.49833 0.64192 0.21753 1.00000
  S64 S 0.99833 0.85808 0.78247 1.00000
  S65 S 0.28962 0.22146 0.15701 1.00000
  S66 S 0.78962 0.27854 0.84299 1.00000
  S67 S 0.71038 0.72146 0.34299 1.00000
  S68 S 0.28273 0.88092 0.49433 1.00000

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