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Sm8BTe4Se3

Alexandria ALEX

Alex-ID: agm044188022 · Space group: R-3m (#166)

Basic Information

Formula
Sm8BTe4Se3
Alex-ID
agm044188022
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
446.87
ų
Cell a
8.6961
Å
Cell b
8.6961
Å
Cell c
8.6961
Å
α angle
58.30
°
β angle
58.30
°
γ angle
58.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8BTe4Se3
Sm
8.00 · 50.0%
B
1.00 · 6.3%
Te
4.00 · 25.0%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.4453
eV/atom
Corrected total energy
-90.6295
eV
Raw total energy
-90.6295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sm6BTe5 Sm2TeSe Sm2B5 Sm

Computed at

2025-01-02 04:51:41

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: agm044188022).

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 agm044188022
data_agm044188022
_cell_length_a     8.69609
_cell_length_b     8.69609
_cell_length_c     8.69609
_cell_angle_alpha  58.29705
_cell_angle_beta   58.29705
_cell_angle_gamma  58.29705
_cell_volume       446.86893
_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 0.22306 0.22306 0.76360 1.00000
  Sm2 Sm 0.76360 0.22306 0.22306 1.00000
  Sm3 Sm 0.25934 0.25934 0.25934 1.00000
  Sm4 Sm 0.22306 0.76360 0.22306 1.00000
  Sm5 Sm 0.77694 0.23640 0.77694 1.00000
  Sm6 Sm 0.74066 0.74066 0.74066 1.00000
  Sm7 Sm 0.23640 0.77694 0.77694 1.00000
  Sm8 Sm 0.77694 0.77694 0.23640 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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