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Dy5TlTe4

Alexandria ALEX

Alex-ID: agm006100600 · Space group: I4/m (#87)

Basic Information

Formula
Dy5TlTe4
Alex-ID
agm006100600
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
295.64
ų
Cell a
6.1697
Å
Cell b
7.5786
Å
Cell c
7.5786
Å
α angle
80.46
°
β angle
65.98
°
γ angle
65.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5TlTe4
Dy
5.00 · 50.0%
Tl
1.00 · 10.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.1317
eV/atom
Corrected total energy
-49.2682
eV
Raw total energy
-49.2682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Dy4TlTe3 DyTe

Computed at

2023-10-18 06:13:53

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: agm006100600).

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 agm006100600
data_agm006100600
_cell_length_a     6.16969
_cell_length_b     7.57857
_cell_length_c     7.57858
_cell_angle_alpha  80.46277
_cell_angle_beta   65.98039
_cell_angle_gamma  65.98050
_cell_volume       295.64214
_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 0.90245 0.39028 0.80704 1.00000
  Dy2 Dy 0.29273 0.80704 0.60972 1.00000
  Dy3 Dy 0.70949 0.19296 0.39028 1.00000
  Dy4 Dy 0.09977 0.60972 0.19296 1.00000
  Dy5 Dy 0.50071 1.00000 0.00000 1.00000
  Tl1 Tl 0.00070 1.00000 0.00000 1.00000
  Te1 Te 0.40495 0.39844 0.79389 1.00000
  Te2 Te 0.80339 0.79389 0.60156 1.00000
  Te3 Te 0.19883 0.20611 0.39844 1.00000
  Te4 Te 0.59728 0.60156 0.20611 1.00000
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