Navigation

HEAS Data Platform · Materials Science Database

Sm3Er2S7

Alexandria ALEX

Alex-ID: agm011925375 · Space group: Cm (#8)

Basic Information

Formula
Sm3Er2S7
Alex-ID
agm011925375
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
282.92
ų
Cell a
6.7345
Å
Cell b
6.7345
Å
Cell c
11.7294
Å
α angle
75.95
°
β angle
75.95
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Er2S7
Sm
3.00 · 25.0%
Er
2.00 · 16.7%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-2.4671
eV/atom
Corrected total energy
-81.7938
eV
Raw total energy
-77.1496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_304_spg69

Decomposition

Sm4(ErS2)11 Sm5S6 Sm2S3

Computed at

2024-11-03 04:04:36.055310

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: agm011925375).

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 agm011925375
data_agm011925375
_cell_length_a     6.73446
_cell_length_b     6.73446
_cell_length_c     11.72941
_cell_angle_alpha  75.94987
_cell_angle_beta   75.94987
_cell_angle_gamma  33.35270
_cell_volume       282.92115
_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 0.69983 0.69983 0.18798 1.00000
  Sm2 Sm 0.30236 0.30236 0.80890 1.00000
  Sm3 Sm 0.88781 0.88781 0.42191 1.00000
  Er1 Er 0.11183 0.11183 0.57993 1.00000
  Er2 Er 0.00136 0.00136 0.99806 1.00000
  S1 S 0.03875 0.03875 0.21070 1.00000
  S2 S 0.96399 0.96399 0.78504 1.00000
  S3 S 0.73587 0.73587 0.64745 1.00000
  S4 S 0.25439 0.25439 0.35559 1.00000
  S5 S 0.34616 0.34616 0.04833 1.00000
  S6 S 0.65674 0.65674 0.94938 1.00000
  S7 S 0.50093 0.50093 0.50672 1.00000
Get direct link