Sr6CdAg2(SnS4)4

Alexandria ALEX

Alex-ID: agm010917422 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula

Sr6CdAg2(SnS4)4

Alex-ID

agm010917422

Elements

Sites

Space group

I-42d (#122)

Crystal system

tetragonal

Volume

1,523.50

Å³

Cell a

12.5552

Cell b

12.5552

Cell c

12.5552

α angle

109.37

β angle

109.37

γ angle

109.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6CdAg2(SnS4)4

12.00 · 20.7%

2.00 · 3.4%

4.00 · 6.9%

8.00 · 13.8%

32.00 · 55.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.4828

eV/atom

Corrected total energy

-283.6317

Raw total energy

-262.4010

Electronic Structure

Indirect band gap

1.6163

Direct band gap

1.6247

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D6E16_6_spg122

Decomposition

Sr6CdAg2(SnS4)4

Computed at

2024-12-20 16:04:04

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: agm010917422).

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 agm010917422
data_agm010917422
_cell_length_a     12.55518
_cell_length_b     12.55518
_cell_length_c     12.55518
_cell_angle_alpha  109.36620
_cell_angle_beta   109.36620
_cell_angle_gamma  109.68146
_cell_volume       1523.50069
_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 0.14626 0.14626 0.00000 1.00000
  Sr2 Sr 0.64579 0.87500 0.27079 1.00000
  Sr3 Sr 0.12500 0.39579 0.77079 1.00000
  Sr4 Sr 0.35374 0.87500 0.97874 1.00000
  Sr5 Sr 0.62500 0.35421 0.22921 1.00000
  Sr6 Sr 0.85374 0.85374 0.00000 1.00000
  Sr7 Sr 0.12500 0.10374 0.47874 1.00000
  Sr8 Sr 0.60421 0.37500 0.72921 1.00000
  Sr9 Sr 0.10374 0.60374 0.50000 1.00000
  Sr10 Sr 0.62500 0.64626 0.52126 1.00000
  Sr11 Sr 0.39626 0.89626 0.50000 1.00000
  Sr12 Sr 0.89626 0.37500 0.02126 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00275 0.87500 0.62775 1.00000
  Ag2 Ag 0.62500 0.99725 0.87225 1.00000
  Ag3 Ag 0.24725 0.37500 0.37225 1.00000
  Ag4 Ag 0.12500 0.75275 0.12775 1.00000
  Sn1 Sn 0.84099 0.08473 0.71237 1.00000
  Sn2 Sn 0.33473 0.59099 0.21237 1.00000
  Sn3 Sn 0.91527 0.62764 0.75626 1.00000
  Sn4 Sn 0.87138 0.15901 0.24374 1.00000
  Sn5 Sn 0.87764 0.66527 0.25626 1.00000
  Sn6 Sn 0.40901 0.62138 0.74374 1.00000
  Sn7 Sn 0.37862 0.12236 0.78763 1.00000
  Sn8 Sn 0.37236 0.12862 0.28763 1.00000
  S1 S 0.64901 0.89855 0.52199 1.00000
  S2 S 0.85392 0.63554 0.42970 1.00000
  S3 S 0.53766 0.59241 0.23364 1.00000
  S4 S 0.90498 0.82040 0.76916 1.00000
  S5 S 0.14855 0.39901 0.02199 1.00000
  S6 S 0.71234 0.44598 0.55475 1.00000
  S7 S 0.36446 0.79417 0.21839 1.00000
  S8 S 0.55402 0.10877 0.26636 1.00000
  S9 S 0.04417 0.11446 0.71839 1.00000
  S10 S 0.69598 0.46234 0.05475 1.00000
  S11 S 0.40759 0.64123 0.94525 1.00000
  S12 S 0.35877 0.30402 0.76636 1.00000
  S13 S 0.67422 0.95583 0.07030 1.00000
  S14 S 0.87297 0.35099 0.24953 1.00000
  S15 S 0.10145 0.62344 0.75047 1.00000
  S16 S 0.37703 0.12656 0.97801 1.00000
  S17 S 0.89123 0.15759 0.44525 1.00000
  S18 S 0.20583 0.42422 0.57030 1.00000
  S19 S 0.60099 0.62297 0.74953 1.00000
  S20 S 0.87344 0.85145 0.25047 1.00000
  S21 S 0.38582 0.80124 0.73084 1.00000
  S22 S 0.86418 0.09502 0.91542 1.00000
  S23 S 0.57578 0.14608 0.78161 1.00000
  S24 S 0.19876 0.92960 0.58458 1.00000
  S25 S 0.05124 0.13582 0.23084 1.00000
  S26 S 0.34502 0.61418 0.41542 1.00000
  S27 S 0.17960 0.94876 0.08458 1.00000
  S28 S 0.39608 0.32578 0.28161 1.00000
  S29 S 0.84241 0.28766 0.73364 1.00000
  S30 S 0.07040 0.65498 0.26916 1.00000
  S31 S 0.37656 0.12703 0.47801 1.00000
  S32 S 0.88554 0.60392 0.92970 1.00000

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