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Sm(DyTe)3

Alexandria ALEX

Alex-ID: agm003549006 · Space group: R-3 (#148)

Basic Information

Formula
Sm(DyTe)3
Alex-ID
agm003549006
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
418.82
ų
Cell a
9.0527
Å
Cell b
9.0527
Å
Cell c
7.8830
Å
α angle
54.96
°
β angle
54.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(DyTe)3
Sm
2.00 · 14.3%
Dy
6.00 · 42.9%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-1.0294
eV/atom
Corrected total energy
-70.3312
eV
Raw total energy
-70.3312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8711
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

Dy3Te2 SmTe

Computed at

2022-04-04 11:11:39.969439

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: agm003549006).

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 agm003549006
data_agm003549006
_cell_length_a     9.05265
_cell_length_b     9.05265
_cell_length_c     7.88299
_cell_angle_alpha  54.95717
_cell_angle_beta   54.95717
_cell_angle_gamma  60.00000
_cell_volume       418.81886
_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 0.31058 0.31058 0.06827 1.00000
  Sm2 Sm 0.68942 0.68942 0.93173 1.00000
  Dy1 Dy 0.15406 0.66698 0.25643 1.00000
  Dy2 Dy 0.92253 0.15406 0.25643 1.00000
  Dy3 Dy 0.66698 0.92253 0.25643 1.00000
  Dy4 Dy 0.33302 0.07747 0.74357 1.00000
  Dy5 Dy 0.07747 0.84594 0.74357 1.00000
  Dy6 Dy 0.84594 0.33302 0.74357 1.00000
  Te1 Te 0.45882 0.68240 0.75531 1.00000
  Te2 Te 0.68240 0.10347 0.75531 1.00000
  Te3 Te 0.10347 0.45882 0.75531 1.00000
  Te4 Te 0.89653 0.54118 0.24469 1.00000
  Te5 Te 0.31760 0.89653 0.24469 1.00000
  Te6 Te 0.54118 0.31760 0.24469 1.00000
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