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Sm2Dy3ScTe6

Alexandria ALEX

Alex-ID: agm004613985 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy3ScTe6
Alex-ID
agm004613985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.88
ų
Cell a
4.3345
Å
Cell b
8.7429
Å
Cell c
9.7404
Å
α angle
102.51
°
β angle
102.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy3ScTe6
Sm
2.00 · 16.7%
Dy
3.00 · 25.0%
Sc
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-1.2776
eV/atom
Corrected total energy
-63.7709
eV
Raw total energy
-63.7709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
7.2067
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

DyTe SmTe ScTe

Computed at

2022-06-29 04:58:34.935272

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: agm004613985).

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 agm004613985
data_agm004613985
_cell_length_a     4.33454
_cell_length_b     8.74285
_cell_length_c     9.74045
_cell_angle_alpha  102.50714
_cell_angle_beta   102.85603
_cell_angle_gamma  90.00000
_cell_volume       350.88242
_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 0.83041 0.66525 0.66081 1.00000
  Sm2 Sm 0.16959 0.33475 0.33919 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.82465 0.16259 0.64930 1.00000
  Dy3 Dy 0.17535 0.83741 0.35070 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.34129 0.92621 0.68258 1.00000
  Te2 Te 0.66315 0.58719 0.32630 1.00000
  Te3 Te 0.65871 0.07379 0.31742 1.00000
  Te4 Te 0.99607 0.23897 0.99213 1.00000
  Te5 Te 0.00393 0.76103 0.00787 1.00000
  Te6 Te 0.33685 0.41281 0.67370 1.00000
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