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SmDy(YTe3)2

Alexandria ALEX

Alex-ID: agm004958024 · Space group: R3 (#146)

Basic Information

Formula
SmDy(YTe3)2
Alex-ID
agm004958024
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
365.96
ų
Cell a
7.7380
Å
Cell b
7.7380
Å
Cell c
8.3520
Å
α angle
62.41
°
β angle
62.41
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(YTe3)2
Sm
1.00 · 10.0%
Dy
1.00 · 10.0%
Y
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-1.3767
eV/atom
Corrected total energy
-54.8705
eV
Raw total energy
-54.8705
eV

Electronic Structure

Indirect band gap
1.2317
eV
Direct band gap
1.2566
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sm2Te3 Y2Te3 Dy2Te3

Computed at

2022-08-05 22:18:09.099228

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: agm004958024).

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 agm004958024
data_agm004958024
_cell_length_a     7.73795
_cell_length_b     7.73797
_cell_length_c     8.35198
_cell_angle_alpha  62.40699
_cell_angle_beta   62.40952
_cell_angle_gamma  60.00662
_cell_volume       365.96184
_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 0.82158 0.82157 0.53528 1.00000
  Dy1 Dy 0.32291 0.32295 0.03127 1.00000
  Y1 Y 0.50937 0.50938 0.47178 1.00000
  Y2 Y 0.00840 0.00837 0.97486 1.00000
  Te1 Te 0.60245 0.23338 0.24879 1.00000
  Te2 Te 0.23343 0.91539 0.24882 1.00000
  Te3 Te 0.91532 0.60242 0.24879 1.00000
  Te4 Te 0.40866 0.73013 0.75190 1.00000
  Te5 Te 0.73012 0.10938 0.75187 1.00000
  Te6 Te 0.10936 0.40863 0.75183 1.00000
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