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Dy3ZnTe2

Alexandria ALEX

Alex-ID: agm005758284 · Space group: Immm (#71)

Basic Information

Formula
Dy3ZnTe2
Alex-ID
agm005758284
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.92
ų
Cell a
4.1433
Å
Cell b
6.0905
Å
Cell c
7.6055
Å
α angle
113.60
°
β angle
105.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ZnTe2
Dy
3.00 · 50.0%
Zn
1.00 · 16.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.9527
eV/atom
Corrected total energy
-27.0891
eV
Raw total energy
-27.0891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Dy6ZnTe5 DyZn

Computed at

2023-08-25 12:01:11.520614

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: agm005758284).

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 agm005758284
data_agm005758284
_cell_length_a     4.14331
_cell_length_b     6.09052
_cell_length_c     7.60549
_cell_angle_alpha  113.60330
_cell_angle_beta   105.80651
_cell_angle_gamma  90.00000
_cell_volume       167.91755
_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 0.34510 0.34510 0.69020 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.65490 0.65490 0.30980 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.67237 0.17237 0.34473 1.00000
  Te2 Te 0.32763 0.82763 0.65527 1.00000
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