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Ce2(DyTl)3

Alexandria ALEX

Alex-ID: agm003328091 · Space group: C2/m (#12)

Basic Information

Formula
Ce2(DyTl)3
Alex-ID
agm003328091
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.82
ų
Cell a
3.6762
Å
Cell b
5.4197
Å
Cell c
11.6937
Å
α angle
77.88
°
β angle
80.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(DyTl)3
Ce
2.00 · 25.0%
Dy
3.00 · 37.5%
Tl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.2238
eV/atom
Corrected total energy
-34.5678
eV
Raw total energy
-34.5678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.4004
Total magnetisation
0.7759
μB

Additional Information

Prototype ID

A2B3C3_48_spg12

Decomposition

Dy5Tl4 Ce2Tl Ce

Computed at

2022-01-22 16:20:43.861457

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: agm003328091).

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 agm003328091
data_agm003328091
_cell_length_a     3.67618
_cell_length_b     5.41974
_cell_length_c     11.69371
_cell_angle_alpha  77.87849
_cell_angle_beta   80.94547
_cell_angle_gamma  89.99841
_cell_volume       224.81981
_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 0.75694 0.81400 0.48648 1.00000
  Ce2 Ce 0.24306 0.18600 0.51352 1.00000
  Dy1 Dy 0.87763 0.45323 0.24512 1.00000
  Dy2 Dy 0.12237 0.54677 0.75488 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37897 0.96428 0.24265 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.62103 0.03572 0.75735 1.00000
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