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TbDy2(YTe2)3

Alexandria ALEX

Alex-ID: agm004601686 · Space group: C2/m (#12)

Basic Information

Formula
TbDy2(YTe2)3
Alex-ID
agm004601686
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.29
ų
Cell a
4.3466
Å
Cell b
8.7620
Å
Cell c
9.7501
Å
α angle
102.96
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2(YTe2)3
Tb
1.00 · 8.3%
Dy
2.00 · 16.7%
Y
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-1.2995
eV/atom
Corrected total energy
-67.6732
eV
Raw total energy
-67.6732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
6.4269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

DyTe TbTe YTe

Computed at

2022-06-30 19:04:51.734838

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: agm004601686).

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 agm004601686
data_agm004601686
_cell_length_a     4.34655
_cell_length_b     8.76204
_cell_length_c     9.75011
_cell_angle_alpha  102.95538
_cell_angle_beta   102.87928
_cell_angle_gamma  90.00000
_cell_volume       352.28513
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83399 0.66765 0.66798 1.00000
  Dy2 Dy 0.16601 0.33235 0.33202 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83406 0.16662 0.66812 1.00000
  Y3 Y 0.16594 0.83338 0.33188 1.00000
  Te1 Te 0.33281 0.91586 0.66562 1.00000
  Te2 Te 0.66721 0.58280 0.33443 1.00000
  Te3 Te 0.66719 0.08414 0.33438 1.00000
  Te4 Te 0.00025 0.25070 0.00050 1.00000
  Te5 Te 0.99975 0.74930 0.99950 1.00000
  Te6 Te 0.33279 0.41720 0.66557 1.00000
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