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Sm3ErS4

Alexandria ALEX

Alex-ID: agm006017979 · Space group: P2/c (#13)

Basic Information

Formula
Sm3ErS4
Alex-ID
agm006017979
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
354.93
ų
Cell a
6.8889
Å
Cell b
6.9242
Å
Cell c
7.8877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErS4
S
8.00 · 50.0%
Sm
6.00 · 37.5%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-2.3380
eV/atom
Corrected total energy
-107.8945
eV
Raw total energy
-102.5868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
7.0631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Sm4ErS5 SmEr4S5

Computed at

2023-10-06 16:44:21.102310

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: agm006017979).

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 agm006017979
data_agm006017979
_cell_length_a     6.88895
_cell_length_b     6.92415
_cell_length_c     7.88765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.37666
_cell_volume       354.93075
_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
  S1 S 0.99492 0.24503 0.63032 1.00000
  S2 S 0.50032 0.24047 0.87996 1.00000
  S3 S 0.49492 0.24503 0.36968 1.00000
  S4 S 0.00032 0.24047 0.12004 1.00000
  S5 S 0.99968 0.75953 0.87996 1.00000
  S6 S 0.50508 0.75497 0.63032 1.00000
  S7 S 0.49968 0.75953 0.12004 1.00000
  S8 S 0.00508 0.75497 0.36968 1.00000
  Sm1 Sm 0.75000 0.00000 0.37625 1.00000
  Sm2 Sm 0.25000 0.00000 0.62375 1.00000
  Sm3 Sm 0.75000 0.50000 0.62313 1.00000
  Sm4 Sm 0.75000 0.50000 0.12636 1.00000
  Sm5 Sm 0.25000 0.50000 0.37687 1.00000
  Sm6 Sm 0.25000 0.50000 0.87364 1.00000
  Er1 Er 0.75000 0.00000 0.87362 1.00000
  Er2 Er 0.25000 0.00000 0.12638 1.00000
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