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Yb4SmS5

Alexandria ALEX

Alex-ID: agm005506735 · Space group: I4/mmm (#139)

Basic Information

Formula
Yb4SmS5
Alex-ID
agm005506735
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.57
ų
Cell a
14.3109
Å
Cell b
14.3109
Å
Cell c
14.3109
Å
α angle
164.04
°
β angle
164.04
°
γ angle
22.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb4SmS5
Yb
4.00 · 40.0%
Sm
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.4739
eV/atom
Corrected total energy
-56.2032
eV
Raw total energy
-52.8859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.0150
Total magnetisation
0.6851
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Yb4SmS5

Computed at

2023-03-21 04:15:46.389855

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: agm005506735).

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 agm005506735
data_agm005506735
_cell_length_a     14.31094
_cell_length_b     14.31094
_cell_length_c     14.31094
_cell_angle_alpha  164.03955
_cell_angle_beta   164.03955
_cell_angle_gamma  22.64568
_cell_volume       221.56606
_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
  Yb1 Yb 0.40015 0.40015 0.00000 1.00000
  Yb2 Yb 0.79980 0.79980 0.00000 1.00000
  Yb3 Yb 0.20020 0.20020 0.00000 1.00000
  Yb4 Yb 0.59985 0.59985 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  S1 S 0.10072 0.10072 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.89928 0.89928 0.00000 1.00000
  S4 S 0.30012 0.30012 0.00000 1.00000
  S5 S 0.69988 0.69988 0.00000 1.00000
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