Sm4In2S5O4

Alexandria ALEX

Alex-ID: agm009608228 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula

Sm4In2S5O4

Alex-ID

agm009608228

Elements

Sites

120

Space group

Pbca (#61)

Crystal system

orthorhombic

Volume

2,534.97

Å³

Cell a

5.8214

Cell b

19.1259

Cell c

22.7678

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm4In2S5O4

32.00 · 26.7%

16.00 · 13.3%

40.00 · 33.3%

32.00 · 26.7%

Energy & Stability

Energy above hull

0.0357

eV/atom

Formation energy

-2.6341

eV/atom

Corrected total energy

-835.3156

Raw total energy

-786.3040

Electronic Structure

Indirect band gap

2.3090

Direct band gap

2.3090

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C4D5_3_spg61

Decomposition

Sm2SO2 In2S3

Computed at

2025-02-18 21:50:52

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: agm009608228).

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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009608228
data_agm009608228
_cell_length_a     5.82143
_cell_length_b     19.12587
_cell_length_c     22.76781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2534.96766
_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
  Sm1 Sm 0.48626 0.95268 0.42927 1.00000
  Sm2 Sm 0.51374 0.04732 0.57073 1.00000
  Sm3 Sm 0.97645 0.97142 0.31045 1.00000
  Sm4 Sm 0.52930 0.91282 0.68220 1.00000
  Sm5 Sm 0.02355 0.47142 0.18955 1.00000
  Sm6 Sm 0.98567 0.43132 0.94893 1.00000
  Sm7 Sm 0.98567 0.06868 0.44893 1.00000
  Sm8 Sm 0.48626 0.54732 0.92927 1.00000
  Sm9 Sm 0.47645 0.97142 0.18955 1.00000
  Sm10 Sm 0.47070 0.41282 0.81780 1.00000
  Sm11 Sm 0.51433 0.93132 0.94893 1.00000
  Sm12 Sm 0.01374 0.04732 0.92927 1.00000
  Sm13 Sm 0.98626 0.95268 0.07073 1.00000
  Sm14 Sm 0.51433 0.56868 0.44893 1.00000
  Sm15 Sm 0.97070 0.08718 0.18220 1.00000
  Sm16 Sm 0.51374 0.45268 0.07073 1.00000
  Sm17 Sm 0.02355 0.02858 0.68955 1.00000
  Sm18 Sm 0.02930 0.58718 0.31780 1.00000
  Sm19 Sm 0.02930 0.91282 0.81780 1.00000
  Sm20 Sm 0.52355 0.47142 0.31045 1.00000
  Sm21 Sm 0.47645 0.52858 0.68955 1.00000
  Sm22 Sm 0.52355 0.02858 0.81045 1.00000
  Sm23 Sm 0.52930 0.58718 0.18220 1.00000
  Sm24 Sm 0.01433 0.56868 0.05107 1.00000
  Sm25 Sm 0.01374 0.45268 0.42927 1.00000
  Sm26 Sm 0.48567 0.43132 0.55107 1.00000
  Sm27 Sm 0.01433 0.93132 0.55107 1.00000
  Sm28 Sm 0.48567 0.06868 0.05107 1.00000
  Sm29 Sm 0.97645 0.52858 0.81045 1.00000
  Sm30 Sm 0.47070 0.08718 0.31780 1.00000
  Sm31 Sm 0.97070 0.41282 0.68220 1.00000
  Sm32 Sm 0.98626 0.54732 0.57073 1.00000
  In1 In 0.49735 0.22891 0.69894 1.00000
  In2 In 0.00265 0.77109 0.19894 1.00000
  In3 In 0.99735 0.22891 0.80106 1.00000
  In4 In 0.99735 0.27109 0.30106 1.00000
  In5 In 0.38616 0.26621 0.44056 1.00000
  In6 In 0.50265 0.77109 0.30106 1.00000
  In7 In 0.88616 0.26621 0.05944 1.00000
  In8 In 0.11384 0.76621 0.44056 1.00000
  In9 In 0.61384 0.73379 0.55944 1.00000
  In10 In 0.38616 0.23379 0.94056 1.00000
  In11 In 0.61384 0.76621 0.05944 1.00000
  In12 In 0.49735 0.27109 0.19894 1.00000
  In13 In 0.00265 0.72891 0.69894 1.00000
  In14 In 0.50265 0.72891 0.80106 1.00000
  In15 In 0.11384 0.73379 0.94056 1.00000
  In16 In 0.88616 0.23379 0.55944 1.00000
  S1 S 0.04051 0.39746 0.30722 1.00000
  S2 S 0.45949 0.89746 0.30722 1.00000
  S3 S 0.38685 0.67224 0.01162 1.00000
  S4 S 0.88685 0.82776 0.98838 1.00000
  S5 S 0.54377 0.11879 0.92001 1.00000
  S6 S 0.95623 0.88121 0.42001 1.00000
  S7 S 0.90651 0.76729 0.80027 1.00000
  S8 S 0.13596 0.19004 0.37931 1.00000
  S9 S 0.61315 0.17224 0.48838 1.00000
  S10 S 0.90651 0.73271 0.30027 1.00000
  S11 S 0.86404 0.80996 0.62069 1.00000
  S12 S 0.36404 0.69004 0.37931 1.00000
  S13 S 0.45623 0.88121 0.07999 1.00000
  S14 S 0.40651 0.73271 0.19973 1.00000
  S15 S 0.54377 0.38121 0.42001 1.00000
  S16 S 0.09349 0.23271 0.19973 1.00000
  S17 S 0.45949 0.60254 0.80722 1.00000
  S18 S 0.04051 0.10254 0.80722 1.00000
  S19 S 0.04377 0.38121 0.07999 1.00000
  S20 S 0.13596 0.30996 0.87931 1.00000
  S21 S 0.11315 0.32776 0.51162 1.00000
  S22 S 0.54051 0.39746 0.19278 1.00000
  S23 S 0.36404 0.80996 0.87931 1.00000
  S24 S 0.95949 0.60254 0.69278 1.00000
  S25 S 0.59349 0.26729 0.80027 1.00000
  S26 S 0.88685 0.67224 0.48838 1.00000
  S27 S 0.61315 0.32776 0.98838 1.00000
  S28 S 0.09349 0.26729 0.69973 1.00000
  S29 S 0.63596 0.19004 0.12069 1.00000
  S30 S 0.54051 0.10254 0.69278 1.00000
  S31 S 0.40651 0.76729 0.69973 1.00000
  S32 S 0.45623 0.61879 0.57999 1.00000
  S33 S 0.86404 0.69004 0.12069 1.00000
  S34 S 0.95949 0.89746 0.19278 1.00000
  S35 S 0.63596 0.30996 0.62069 1.00000
  S36 S 0.04377 0.11879 0.57999 1.00000
  S37 S 0.59349 0.23271 0.30027 1.00000
  S38 S 0.95623 0.61879 0.92001 1.00000
  S39 S 0.38685 0.82776 0.51162 1.00000
  S40 S 0.11315 0.17224 0.01162 1.00000
  O1 O 0.72894 0.02477 0.12317 1.00000
  O2 O 0.73021 0.03020 0.37673 1.00000
  O3 O 0.22416 0.46055 0.75041 1.00000
  O4 O 0.77584 0.53945 0.24959 1.00000
  O5 O 0.77106 0.52477 0.12317 1.00000
  O6 O 0.75753 0.00315 0.00022 1.00000
  O7 O 0.26979 0.96980 0.62327 1.00000
  O8 O 0.72894 0.47523 0.62317 1.00000
  O9 O 0.74247 0.50315 0.00022 1.00000
  O10 O 0.74247 0.99685 0.50022 1.00000
  O11 O 0.27106 0.52477 0.37683 1.00000
  O12 O 0.23021 0.46980 0.62327 1.00000
  O13 O 0.24247 0.99685 0.99978 1.00000
  O14 O 0.72416 0.03945 0.24959 1.00000
  O15 O 0.22894 0.47523 0.87683 1.00000
  O16 O 0.77106 0.97523 0.62317 1.00000
  O17 O 0.25753 0.00315 0.49978 1.00000
  O18 O 0.75753 0.49685 0.50022 1.00000
  O19 O 0.26979 0.53020 0.12327 1.00000
  O20 O 0.25753 0.49685 0.99978 1.00000
  O21 O 0.77584 0.96055 0.74959 1.00000
  O22 O 0.76979 0.53020 0.37673 1.00000
  O23 O 0.23021 0.03020 0.12327 1.00000
  O24 O 0.72416 0.46055 0.74959 1.00000
  O25 O 0.27106 0.97523 0.87683 1.00000
  O26 O 0.73021 0.46980 0.87673 1.00000
  O27 O 0.27584 0.53945 0.25041 1.00000
  O28 O 0.22416 0.03945 0.25041 1.00000
  O29 O 0.27584 0.96055 0.75041 1.00000
  O30 O 0.22894 0.02477 0.37683 1.00000
  O31 O 0.24247 0.50315 0.49978 1.00000
  O32 O 0.76979 0.96980 0.87673 1.00000

Get direct link