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HEAS Data Platform · Materials Science Database

Sm3Zn5S12

Alexandria ALEX

Alex-ID: agm001255729 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sm3Zn5S12
Alex-ID
agm001255729
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,739.31
ų
Cell a
13.1220
Å
Cell b
13.1220
Å
Cell c
13.1220
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Zn5S12
Sm
12.00 · 15.0%
Zn
20.00 · 25.0%
S
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3089
eV/atom
Formation energy
-1.2686
eV/atom
Corrected total energy
-381.8544
eV
Raw total energy
-350.0083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
71.6769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

SmS2 ZnS18 ZnS

Computed at

2021-07-07 18:12:18.966502

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: agm001255729).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm001255729
data_agm001255729
_cell_length_a     13.12199
_cell_length_b     13.12199
_cell_length_c     13.12199
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1739.31223
_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 0.75000 0.37500 0.12500 1.00000
  Sm2 Sm 0.87500 0.75000 0.12500 1.00000
  Sm3 Sm 0.37500 0.75000 0.62500 1.00000
  Sm4 Sm 0.25000 0.12500 0.37500 1.00000
  Sm5 Sm 0.87500 0.12500 0.25000 1.00000
  Sm6 Sm 0.37500 0.62500 0.25000 1.00000
  Sm7 Sm 0.62500 0.37500 0.75000 1.00000
  Sm8 Sm 0.12500 0.87500 0.75000 1.00000
  Sm9 Sm 0.75000 0.87500 0.62500 1.00000
  Sm10 Sm 0.62500 0.25000 0.37500 1.00000
  Sm11 Sm 0.12500 0.25000 0.87500 1.00000
  Sm12 Sm 0.25000 0.62500 0.87500 1.00000
  Zn1 Zn 0.12500 0.37500 0.25000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.37500 0.25000 0.12500 1.00000
  Zn5 Zn 0.50000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Zn7 Zn 0.12500 0.75000 0.37500 1.00000
  Zn8 Zn 0.75000 0.12500 0.87500 1.00000
  Zn9 Zn 0.75000 0.62500 0.37500 1.00000
  Zn10 Zn 0.37500 0.12500 0.75000 1.00000
  Zn11 Zn 0.62500 0.87500 0.25000 1.00000
  Zn12 Zn 0.50000 0.50000 0.50000 1.00000
  Zn13 Zn 0.50000 0.00000 0.00000 1.00000
  Zn14 Zn 0.00000 0.00000 0.50000 1.00000
  Zn15 Zn 0.25000 0.37500 0.62500 1.00000
  Zn16 Zn 0.25000 0.87500 0.12500 1.00000
  Zn17 Zn 0.00000 0.50000 0.50000 1.00000
  Zn18 Zn 0.87500 0.25000 0.62500 1.00000
  Zn19 Zn 0.62500 0.75000 0.87500 1.00000
  Zn20 Zn 0.87500 0.62500 0.75000 1.00000
  S1 S 0.71207 0.12389 0.03501 1.00000
  S2 S 0.32294 0.53501 0.41112 1.00000
  S3 S 0.96499 0.37611 0.28793 1.00000
  S4 S 0.53501 0.21207 0.12389 1.00000
  S5 S 0.58818 0.71207 0.67706 1.00000
  S6 S 0.96499 0.58888 0.17706 1.00000
  S7 S 0.32294 0.78793 0.41182 1.00000
  S8 S 0.08888 0.91182 0.12389 1.00000
  S9 S 0.58888 0.96499 0.67706 1.00000
  S10 S 0.71207 0.58818 0.17706 1.00000
  S11 S 0.78793 0.46499 0.37611 1.00000
  S12 S 0.82294 0.91112 0.03501 1.00000
  S13 S 0.12389 0.71207 0.53501 1.00000
  S14 S 0.37611 0.41112 0.08818 1.00000
  S15 S 0.08818 0.91112 0.37611 1.00000
  S16 S 0.41182 0.12389 0.58888 1.00000
  S17 S 0.08818 0.17706 0.21207 1.00000
  S18 S 0.46499 0.67706 0.08888 1.00000
  S19 S 0.82294 0.91182 0.28793 1.00000
  S20 S 0.12389 0.41182 0.08888 1.00000
  S21 S 0.37611 0.96499 0.78793 1.00000
  S22 S 0.58888 0.62389 0.41182 1.00000
  S23 S 0.91112 0.82294 0.53501 1.00000
  S24 S 0.78793 0.32294 0.91182 1.00000
  S25 S 0.41112 0.37611 0.58818 1.00000
  S26 S 0.08888 0.17706 0.46499 1.00000
  S27 S 0.21207 0.67706 0.08818 1.00000
  S28 S 0.17706 0.08818 0.71207 1.00000
  S29 S 0.62389 0.03501 0.21207 1.00000
  S30 S 0.87611 0.58818 0.91112 1.00000
  S31 S 0.53501 0.32294 0.91112 1.00000
  S32 S 0.58818 0.87611 0.41112 1.00000
  S33 S 0.91182 0.82294 0.78793 1.00000
  S34 S 0.91182 0.08888 0.62389 1.00000
  S35 S 0.87611 0.28793 0.46499 1.00000
  S36 S 0.17706 0.08888 0.96499 1.00000
  S37 S 0.62389 0.58888 0.91182 1.00000
  S38 S 0.41112 0.03501 0.32294 1.00000
  S39 S 0.28793 0.41182 0.82294 1.00000
  S40 S 0.21207 0.53501 0.62389 1.00000
  S41 S 0.91112 0.08818 0.87611 1.00000
  S42 S 0.67706 0.21207 0.58818 1.00000
  S43 S 0.46499 0.78793 0.87611 1.00000
  S44 S 0.03501 0.41112 0.82294 1.00000
  S45 S 0.41182 0.28793 0.32294 1.00000
  S46 S 0.03501 0.62389 0.71207 1.00000
  S47 S 0.67706 0.46499 0.58888 1.00000
  S48 S 0.28793 0.87611 0.96499 1.00000
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