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SmEr2(TeS)2

Alexandria ALEX

Alex-ID: agm024063910 · Space group: C2/m (#12)

Basic Information

Formula
SmEr2(TeS)2
Alex-ID
agm024063910
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.27
ų
Cell a
7.0487
Å
Cell b
7.0487
Å
Cell c
7.2883
Å
α angle
83.12
°
β angle
96.88
°
γ angle
146.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2(TeS)2
Sm
1.00 · 14.3%
Er
2.00 · 28.6%
Te
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.9124
eV/atom
Corrected total energy
-41.7744
eV
Raw total energy
-40.4474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Er5S6 Er2Te3 Sm2Te3

Computed at

2025-05-22 11:41:40

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: agm024063910).

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 agm024063910
data_agm024063910
_cell_length_a     7.04872
_cell_length_b     7.04872
_cell_length_c     7.28830
_cell_angle_alpha  83.12320
_cell_angle_beta   96.87680
_cell_angle_gamma  146.69591
_cell_volume       197.27241
_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 0.75604 0.24396 0.23630 1.00000
  Er2 Er 0.24396 0.75604 0.76370 1.00000
  Te1 Te 0.88110 0.11890 0.61260 1.00000
  Te2 Te 0.11890 0.88110 0.38740 1.00000
  S1 S 0.36541 0.63459 0.09917 1.00000
  S2 S 0.63459 0.36541 0.90083 1.00000
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