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Dy4SiTe2As

Alexandria ALEX

Alex-ID: agm033592127 · Space group: Imma (#74)

Basic Information

Formula
Dy4SiTe2As
Alex-ID
agm033592127
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
433.98
ų
Cell a
8.4982
Å
Cell b
8.4982
Å
Cell c
8.4982
Å
α angle
120.15
°
β angle
119.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4SiTe2As
Dy
8.00 · 50.0%
Si
2.00 · 12.5%
Te
4.00 · 25.0%
As
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.3159
eV/atom
Corrected total energy
-90.5964
eV
Raw total energy
-90.5964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

Dy3SiTe2 Dy2TeAs DySi

Computed at

2025-02-28 19:46:14

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: agm033592127).

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 agm033592127
data_agm033592127
_cell_length_a     8.49819
_cell_length_b     8.49819
_cell_length_c     8.49819
_cell_angle_alpha  120.14894
_cell_angle_beta   119.84704
_cell_angle_gamma  90.00368
_cell_volume       433.98340
_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 0.26267 0.28097 0.51829 1.00000
  Dy2 Dy 0.26267 0.74438 0.98171 1.00000
  Dy3 Dy 0.73733 0.25562 0.01829 1.00000
  Dy4 Dy 0.73733 0.71903 0.48171 1.00000
  Dy5 Dy 0.71926 0.74171 0.97755 1.00000
  Dy6 Dy 0.26416 0.74171 0.52245 1.00000
  Dy7 Dy 0.73584 0.25829 0.47755 1.00000
  Dy8 Dy 0.28074 0.25829 0.02245 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
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