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SmEr3S4

Alexandria ALEX

Alex-ID: agm017605222 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmEr3S4
Alex-ID
agm017605222
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.72
ų
Cell a
12.9422
Å
Cell b
12.9422
Å
Cell c
12.9422
Å
α angle
17.32
°
β angle
17.32
°
γ angle
17.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr3S4
Sm
1.00 · 12.5%
Er
3.00 · 37.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-2.3125
eV/atom
Corrected total energy
-53.4218
eV
Raw total energy
-50.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Sm4ErS5 SmEr4S5

Computed at

2024-12-23 20:43:03

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: agm017605222).

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 agm017605222
data_agm017605222
_cell_length_a     12.94219
_cell_length_b     12.94219
_cell_length_c     12.94219
_cell_angle_alpha  17.32308
_cell_angle_beta   17.32308
_cell_angle_gamma  17.32308
_cell_volume       167.71831
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24865 0.24865 0.24865 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.75135 0.75135 0.75135 1.00000
  S1 S 0.37817 0.37817 0.37817 1.00000
  S2 S 0.12589 0.12589 0.12589 1.00000
  S3 S 0.62183 0.62183 0.62183 1.00000
  S4 S 0.87411 0.87411 0.87411 1.00000
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