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Ce2Dy3YTe6

Alexandria ALEX

Alex-ID: agm032933554 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Dy3YTe6
Alex-ID
agm032933554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.57
ų
Cell a
9.8613
Å
Cell b
9.8613
Å
Cell c
8.8425
Å
α angle
76.41
°
β angle
103.59
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Dy3YTe6
Ce
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.3210
eV/atom
Corrected total energy
-66.8438
eV
Raw total energy
-66.8438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
17.8345
Total magnetisation
2.3156
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

DyTe Ce3DyTe4 YTe

Computed at

2025-03-13 03:55:12

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: agm032933554).

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 agm032933554
data_agm032933554
_cell_length_a     9.86129
_cell_length_b     9.86129
_cell_length_c     8.84253
_cell_angle_alpha  76.40968
_cell_angle_beta   103.59032
_cell_angle_gamma  154.32591
_cell_volume       361.56844
_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
  Ce1 Ce 0.83235 0.16765 0.16438 1.00000
  Ce2 Ce 0.16765 0.83235 0.83562 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16840 0.83160 0.33345 1.00000
  Dy3 Dy 0.83160 0.16840 0.66655 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.33624 0.66376 0.91013 1.00000
  Te2 Te 0.66558 0.33442 0.57566 1.00000
  Te3 Te 0.66376 0.33624 0.08987 1.00000
  Te4 Te 0.99712 0.00288 0.74751 1.00000
  Te5 Te 0.00288 0.99712 0.25249 1.00000
  Te6 Te 0.33442 0.66558 0.42434 1.00000
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