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Ce2DyYTe4

Alexandria ALEX

Alex-ID: agm045407495 · Space group: Imma (#74)

Basic Information

Formula
Ce2DyYTe4
Alex-ID
agm045407495
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
490.28
ų
Cell a
8.8510
Å
Cell b
8.8510
Å
Cell c
8.8510
Å
α angle
120.01
°
β angle
120.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2DyYTe4
Ce
4.00 · 25.0%
Dy
2.00 · 12.5%
Y
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.3429
eV/atom
Corrected total energy
-92.4883
eV
Raw total energy
-92.4883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
30.8578
Total magnetisation
4.9409
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

DyTe Ce3DyTe4 YTe

Computed at

2025-01-25 10:41:19

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: agm045407495).

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 agm045407495
data_agm045407495
_cell_length_a     8.85105
_cell_length_b     8.85105
_cell_length_c     8.85105
_cell_angle_alpha  120.00603
_cell_angle_beta   120.00114
_cell_angle_gamma  89.99379
_cell_volume       490.28137
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.74654 0.75405 0.50751 1.00000
  Te2 Te 0.74654 0.23902 0.99249 1.00000
  Te3 Te 0.25346 0.76098 0.00751 1.00000
  Te4 Te 0.25346 0.24595 0.49249 1.00000
  Te5 Te 0.26067 0.75376 0.50691 1.00000
  Te6 Te 0.74685 0.75376 0.99309 1.00000
  Te7 Te 0.25315 0.24624 0.00691 1.00000
  Te8 Te 0.73933 0.24624 0.49309 1.00000
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