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CeDyTl

Alexandria ALEX

Alex-ID: agm070051146 · Space group: I4/mmm (#139)

Basic Information

Formula
CeDyTl
Alex-ID
agm070051146
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.01
ų
Cell a
4.4523
Å
Cell b
4.4523
Å
Cell c
9.2735
Å
α angle
76.17
°
β angle
103.83
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDyTl
Ce
2.00 · 33.3%
Dy
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.2064
eV/atom
Corrected total energy
-27.0462
eV
Raw total energy
-27.0462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.1043
Total magnetisation
-0.2548
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

Dy5Tl4 Ce2Tl Ce

Computed at

2025-04-15 16:57:03

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: agm070051146).

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 agm070051146
data_agm070051146
_cell_length_a     4.45234
_cell_length_b     4.45234
_cell_length_c     9.27346
_cell_angle_alpha  76.17383
_cell_angle_beta   103.82617
_cell_angle_gamma  89.99129
_cell_volume       173.01241
_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 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.67896 0.32104 0.35858 1.00000
  Dy2 Dy 0.32104 0.67896 0.64142 1.00000
  Tl1 Tl 0.14031 0.85969 0.28143 1.00000
  Tl2 Tl 0.85969 0.14031 0.71857 1.00000
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