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Sm6Te3RhSe2

Alexandria ALEX

Alex-ID: agm047014025 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Te3RhSe2
Alex-ID
agm047014025
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.43
ų
Cell a
7.4475
Å
Cell b
7.4475
Å
Cell c
7.5641
Å
α angle
80.49
°
β angle
99.51
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Te3RhSe2
Sm
6.00 · 50.0%
Te
3.00 · 25.0%
Rh
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.4398
eV/atom
Corrected total energy
-69.3763
eV
Raw total energy
-69.3763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sm6Te5Rh Sm2TeSe SmRh

Computed at

2025-01-29 08:12:27

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: agm047014025).

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 agm047014025
data_agm047014025
_cell_length_a     7.44749
_cell_length_b     7.44749
_cell_length_c     7.56409
_cell_angle_alpha  80.48502
_cell_angle_beta   99.51498
_cell_angle_gamma  60.12817
_cell_volume       343.42736
_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 0.38805 0.92872 0.21782 1.00000
  Sm2 Sm 0.24259 0.75741 0.77421 1.00000
  Sm3 Sm 0.61195 0.07128 0.78218 1.00000
  Sm4 Sm 0.07128 0.61195 0.21782 1.00000
  Sm5 Sm 0.75741 0.24259 0.22579 1.00000
  Sm6 Sm 0.92872 0.38805 0.78218 1.00000
  Te1 Te 0.17459 0.17459 0.50000 1.00000
  Te2 Te 0.82541 0.82541 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33483 0.33483 0.00000 1.00000
  Se2 Se 0.66517 0.66517 0.00000 1.00000
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