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CeDy3Sn2

Alexandria ALEX

Alex-ID: agm071863503 · Space group: P6/mmm (#191)

Basic Information

Formula
CeDy3Sn2
Alex-ID
agm071863503
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
198.05
ų
Cell a
7.0495
Å
Cell b
7.0495
Å
Cell c
4.6017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3Sn2
Ce
1.00 · 16.7%
Dy
3.00 · 50.0%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3209
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-29.6238
eV
Raw total energy
-29.6238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6291
Total magnetisation
1.7266
μB

Additional Information

Prototype ID

AB2C3_4953_spg5

Decomposition

Ce3Sn Dy5Sn3 Ce

Computed at

2025-04-13 19:56:21

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: agm071863503).

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 agm071863503
data_agm071863503
_cell_length_a     7.04952
_cell_length_b     7.04952
_cell_length_c     4.60166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       198.04553
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.66667 0.33333 0.00000 1.00000
  Sn2 Sn 0.33333 0.66667 0.00000 1.00000
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