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DyTlAgTe3

Alexandria ALEX

Alex-ID: agm005030331 · Space group: Cmcm (#63)

Basic Information

Formula
DyTlAgTe3
Alex-ID
agm005030331
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
379.83
ų
Cell a
4.2469
Å
Cell b
8.0938
Å
Cell c
11.4512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTlAgTe3
Dy
2.00 · 16.7%
Tl
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.6750
eV/atom
Corrected total energy
-46.5927
eV
Raw total energy
-46.5927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
7.0676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

TlAg3Te2 DyTe3 DyTlTe2

Computed at

2022-07-05 09:59:36.921914

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: agm005030331).

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 agm005030331
data_agm005030331
_cell_length_a     4.24692
_cell_length_b     8.09377
_cell_length_c     11.45119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.20999
_cell_volume       379.83078
_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 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.23841 0.47683 0.25000 1.00000
  Tl2 Tl 0.76159 0.52317 0.75000 1.00000
  Ag1 Ag 0.46361 0.92723 0.75000 1.00000
  Ag2 Ag 0.53639 0.07277 0.25000 1.00000
  Te1 Te 0.63833 0.27667 0.04914 1.00000
  Te2 Te 0.36167 0.72333 0.95086 1.00000
  Te3 Te 0.36167 0.72333 0.54914 1.00000
  Te4 Te 0.63833 0.27667 0.45086 1.00000
  Te5 Te 0.08148 0.16295 0.75000 1.00000
  Te6 Te 0.91852 0.83705 0.25000 1.00000
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