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DyIn3Te4

Alexandria ALEX

Alex-ID: agm006038962 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
DyIn3Te4
Alex-ID
agm006038962
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
263.39
ų
Cell a
4.4038
Å
Cell b
4.4038
Å
Cell c
15.8871
Å
α angle
82.03
°
β angle
82.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyIn3Te4
In
3.00 · 37.5%
Te
4.00 · 50.0%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.5923
eV/atom
Corrected total energy
-30.2180
eV
Raw total energy
-30.2180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3816
eV
DOS at Fermi level
1.7045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

InTe Dy2Te3 In

Computed at

2023-09-26 09:43:55.250745

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: agm006038962).

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 agm006038962
data_agm006038962
_cell_length_a     4.40378
_cell_length_b     4.40378
_cell_length_c     15.88706
_cell_angle_alpha  82.03336
_cell_angle_beta   82.03336
_cell_angle_gamma  60.00000
_cell_volume       263.38563
_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
  In1 In 0.75269 0.75269 0.74192 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.24731 0.24731 0.25808 1.00000
  Te1 Te 0.62888 0.62888 0.11336 1.00000
  Te2 Te 0.87021 0.87021 0.38936 1.00000
  Te3 Te 0.37112 0.37112 0.88664 1.00000
  Te4 Te 0.12979 0.12979 0.61064 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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