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K3Sm3DyTe8

Alexandria ALEX

Alex-ID: agm004700441 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Sm3DyTe8
Alex-ID
agm004700441
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
587.40
ų
Cell a
8.9256
Å
Cell b
8.9305
Å
Cell c
9.9489
Å
α angle
116.69
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sm3DyTe8
K
3.00 · 20.0%
Sm
3.00 · 20.0%
Dy
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.3240
eV/atom
Corrected total energy
-67.0741
eV
Raw total energy
-67.0741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Sm2Te5 K3Sm2DyTe6 Sm5Te9

Computed at

2023-02-08 17:35:37.095289

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: agm004700441).

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 agm004700441
data_agm004700441
_cell_length_a     8.92563
_cell_length_b     8.93048
_cell_length_c     9.94895
_cell_angle_alpha  116.68505
_cell_angle_beta   90.00124
_cell_angle_gamma  119.97833
_cell_volume       587.40058
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26219 0.52439 0.28667 1.00000
  Te2 Te 0.73781 0.47561 0.71333 1.00000
  Te3 Te 0.76520 0.53039 0.29067 1.00000
  Te4 Te 0.23480 0.46961 0.70933 1.00000
  Te5 Te 0.76515 0.02534 0.29066 1.00000
  Te6 Te 0.23485 0.97466 0.70934 1.00000
  Te7 Te 0.26017 0.02533 0.29067 1.00000
  Te8 Te 0.73983 0.97467 0.70933 1.00000
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