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DyScTe

Alexandria ALEX

Alex-ID: agm005671535 · Space group: P4/nmm (#129)

Basic Information

Formula
DyScTe
Alex-ID
agm005671535
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
150.86
ų
Cell a
4.2415
Å
Cell b
4.2415
Å
Cell c
8.3854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyScTe
Dy
2.00 · 33.3%
Sc
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.8717
eV/atom
Corrected total energy
-33.3843
eV
Raw total energy
-33.3843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
3.6731
Total magnetisation
0.9950
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Sc DyTe

Computed at

2023-06-18 09:54:17.952267

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: agm005671535).

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 agm005671535
data_agm005671535
_cell_length_a     4.24154
_cell_length_b     4.24154
_cell_length_c     8.38542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.85963
_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 0.00000 0.50000 0.86199 1.00000
  Dy2 Dy 0.50000 0.00000 0.13801 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.23987 1.00000
  Te2 Te 0.50000 0.00000 0.76013 1.00000
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