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Ce3(DyTl2)2

Alexandria ALEX

Alex-ID: agm005668032 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(DyTl2)2
Alex-ID
agm005668032
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.96
ų
Cell a
5.3830
Å
Cell b
5.3840
Å
Cell c
10.2546
Å
α angle
91.57
°
β angle
91.59
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(DyTl2)2
Ce
3.00 · 33.3%
Dy
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.2247
eV/atom
Corrected total energy
-38.4969
eV
Raw total energy
-38.4969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
20.6976
Total magnetisation
3.1873
μB

Additional Information

Prototype ID

A2B3C4_35_spg12

Decomposition

Dy5Tl4 Ce2Tl CeTl

Computed at

2023-06-30 19:41:02.883886

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: agm005668032).

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 agm005668032
data_agm005668032
_cell_length_a     5.38296
_cell_length_b     5.38398
_cell_length_c     10.25459
_cell_angle_alpha  91.57421
_cell_angle_beta   91.58816
_cell_angle_gamma  59.88812
_cell_volume       256.95826
_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 0.36613 0.36638 0.43907 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.63387 0.63362 0.56093 1.00000
  Dy1 Dy 0.32182 0.32150 0.77712 1.00000
  Dy2 Dy 0.67818 0.67850 0.22288 1.00000
  Tl1 Tl 0.66152 0.66125 0.89203 1.00000
  Tl2 Tl 0.02548 0.02581 0.33984 1.00000
  Tl3 Tl 0.97452 0.97419 0.66016 1.00000
  Tl4 Tl 0.33848 0.33875 0.10797 1.00000
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