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Sm4As2S

Alexandria ALEX

Alex-ID: agm005987697 · Space group: I-42d (#122)

Basic Information

Formula
Sm4As2S
Alex-ID
agm005987697
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
341.38
ų
Cell a
7.6267
Å
Cell b
7.6267
Å
Cell c
7.6267
Å
α angle
110.08
°
β angle
108.26
°
γ angle
110.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4As2S
Sm
8.00 · 57.1%
As
4.00 · 28.6%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-1.4584
eV/atom
Corrected total energy
-85.0593
eV
Raw total energy
-83.7324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6986
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Sm3As2S Sm

Computed at

2023-10-16 07:34:26

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: agm005987697).

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 agm005987697
data_agm005987697
_cell_length_a     7.62671
_cell_length_b     7.62671
_cell_length_c     7.62671
_cell_angle_alpha  110.08106
_cell_angle_beta   108.25832
_cell_angle_gamma  110.08105
_cell_volume       341.38498
_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 0.76143 0.25988 0.88345 1.00000
  Sm2 Sm 0.98857 0.62202 0.74845 1.00000
  Sm3 Sm 0.62357 0.74012 0.50155 1.00000
  Sm4 Sm 0.12643 0.37798 0.36655 1.00000
  Sm5 Sm 0.49845 0.12202 0.23857 1.00000
  Sm6 Sm 0.63345 0.75988 0.01143 1.00000
  Sm7 Sm 0.25155 0.24012 0.87357 1.00000
  Sm8 Sm 0.11655 0.87798 0.37643 1.00000
  As1 As 0.37500 0.86903 0.74403 1.00000
  As2 As 0.49403 0.36903 0.62500 1.00000
  As3 As 0.87500 0.13097 0.50597 1.00000
  As4 As 0.25597 0.63097 0.12500 1.00000
  S1 S 0.75000 0.50000 0.25000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
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