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Ce3Dy(YTe3)2

Alexandria ALEX

Alex-ID: agm036462003 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Dy(YTe3)2
Alex-ID
agm036462003
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.00
ų
Cell a
9.9419
Å
Cell b
9.9419
Å
Cell c
8.9050
Å
α angle
75.93
°
β angle
104.07
°
γ angle
154.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy(YTe3)2
Ce
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.3467
eV/atom
Corrected total energy
-70.3416
eV
Raw total energy
-70.3416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
23.0419
Total magnetisation
3.6063
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Ce3DyTe4 YTe

Computed at

2024-12-04 17:23:40

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: agm036462003).

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 agm036462003
data_agm036462003
_cell_length_a     9.94188
_cell_length_b     9.94188
_cell_length_c     8.90496
_cell_angle_alpha  75.92639
_cell_angle_beta   104.07361
_cell_angle_gamma  154.42253
_cell_volume       367.99588
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16692 0.83308 0.33397 1.00000
  Ce3 Ce 0.83308 0.16692 0.66603 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.16664 0.83336 0.83377 1.00000
  Y2 Y 0.83336 0.16664 0.16623 1.00000
  Te1 Te 0.66403 0.33597 0.58950 1.00000
  Te2 Te 0.33100 0.66900 0.92207 1.00000
  Te3 Te 0.33597 0.66403 0.41050 1.00000
  Te4 Te 0.99781 0.00219 0.25649 1.00000
  Te5 Te 0.00219 0.99781 0.74351 1.00000
  Te6 Te 0.66900 0.33100 0.07793 1.00000
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