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Sm3(TeSe)2

Alexandria ALEX

Alex-ID: agm009332945 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(TeSe)2
Alex-ID
agm009332945
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.97
ų
Cell a
7.3226
Å
Cell b
7.3226
Å
Cell c
7.5465
Å
α angle
81.84
°
β angle
81.84
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(TeSe)2
Sm
3.00 · 42.9%
Te
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.6622
eV/atom
Corrected total energy
-39.0707
eV
Raw total energy
-39.0707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_523_spg12

Decomposition

Sm2Te3 Sm5Se6

Computed at

2024-04-23 22:26:02.715956

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: agm009332945).

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 agm009332945
data_agm009332945
_cell_length_a     7.32264
_cell_length_b     7.32264
_cell_length_c     7.54655
_cell_angle_alpha  81.84247
_cell_angle_beta   81.84247
_cell_angle_gamma  33.68814
_cell_volume       221.96956
_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
  Sm2 Sm 0.75444 0.75444 0.75403 1.00000
  Sm3 Sm 0.24556 0.24556 0.24597 1.00000
  Te1 Te 0.88221 0.88221 0.38052 1.00000
  Te2 Te 0.11779 0.11779 0.61948 1.00000
  Se1 Se 0.62744 0.62744 0.10932 1.00000
  Se2 Se 0.37256 0.37256 0.89068 1.00000
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