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Dy3Te2As

Alexandria ALEX

Alex-ID: agm033454151 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy3Te2As
Alex-ID
agm033454151
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.07
ų
Cell a
9.7303
Å
Cell b
9.7303
Å
Cell c
9.7303
Å
α angle
154.78
°
β angle
154.78
°
γ angle
35.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Te2As
Dy
3.00 · 50.0%
Te
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-1.4094
eV/atom
Corrected total energy
-33.2002
eV
Raw total energy
-33.2002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
2.0468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

DyTe Dy2TeAs

Computed at

2025-04-13 15:10:20

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: agm033454151).

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 agm033454151
data_agm033454151
_cell_length_a     9.73030
_cell_length_b     9.73030
_cell_length_c     9.73030
_cell_angle_alpha  154.77802
_cell_angle_beta   154.77802
_cell_angle_gamma  35.96974
_cell_volume       167.07496
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.14860 0.14860 0.00000 1.00000
  Dy3 Dy 0.85140 0.85140 0.00000 1.00000
  Te1 Te 0.32743 0.32743 0.00000 1.00000
  Te2 Te 0.67257 0.67257 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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