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CeDy2(TlCd)2

Alexandria ALEX

Alex-ID: agm004548909 · Space group: R-3m (#166)

Basic Information

Formula
CeDy2(TlCd)2
Alex-ID
agm004548909
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.00
ų
Cell a
5.0634
Å
Cell b
5.0634
Å
Cell c
9.1709
Å
α angle
73.97
°
β angle
73.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy2(TlCd)2
Ce
1.00 · 14.3%
Dy
2.00 · 28.6%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
-0.1206
eV/atom
Corrected total energy
-22.5654
eV
Raw total energy
-22.5654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1571
Total magnetisation
1.4135
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ce4DyCd10 CeTl DyTl

Computed at

2022-06-22 01:33:32.659978

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: agm004548909).

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 agm004548909
data_agm004548909
_cell_length_a     5.06342
_cell_length_b     5.06342
_cell_length_c     9.17092
_cell_angle_alpha  73.97491
_cell_angle_beta   73.97491
_cell_angle_gamma  60.00000
_cell_volume       193.00256
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.13289 0.13289 0.60133 1.00000
  Dy2 Dy 0.86711 0.86711 0.39867 1.00000
  Tl1 Tl 0.73183 0.73183 0.80451 1.00000
  Tl2 Tl 0.26817 0.26817 0.19549 1.00000
  Cd1 Cd 0.56948 0.56948 0.29156 1.00000
  Cd2 Cd 0.43052 0.43052 0.70844 1.00000
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