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Dy2Y(ScTe2)3

Alexandria ALEX

Alex-ID: agm004601034 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y(ScTe2)3
Alex-ID
agm004601034
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.79
ų
Cell a
4.2529
Å
Cell b
8.5522
Å
Cell c
9.5336
Å
α angle
103.07
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y(ScTe2)3
Dy
2.00 · 16.7%
Y
1.00 · 8.3%
Sc
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-1.1930
eV/atom
Corrected total energy
-67.8308
eV
Raw total energy
-67.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.4815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

DyTe YTe ScTe

Computed at

2022-06-29 03:12:18.098847

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: agm004601034).

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 agm004601034
data_agm004601034
_cell_length_a     4.25286
_cell_length_b     8.55217
_cell_length_c     9.53362
_cell_angle_alpha  103.07336
_cell_angle_beta   102.88796
_cell_angle_gamma  90.00000
_cell_volume       328.78795
_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
  Dy1 Dy 0.83344 0.66740 0.66688 1.00000
  Dy2 Dy 0.16656 0.33260 0.33312 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.83365 0.16727 0.66730 1.00000
  Sc3 Sc 0.16635 0.83273 0.33270 1.00000
  Te1 Te 0.32974 0.92504 0.65947 1.00000
  Te2 Te 0.66346 0.59082 0.32693 1.00000
  Te3 Te 0.67026 0.07496 0.34053 1.00000
  Te4 Te 0.99681 0.25869 0.99363 1.00000
  Te5 Te 0.00319 0.74131 0.00637 1.00000
  Te6 Te 0.33654 0.40918 0.67307 1.00000
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