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Dy3Cd7Sn4

Alexandria ALEX

Alex-ID: agm008469799 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Cd7Sn4
Alex-ID
agm008469799
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.33
ų
Cell a
8.9225
Å
Cell b
8.9225
Å
Cell c
11.4169
Å
α angle
52.36
°
β angle
52.36
°
γ angle
29.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Cd7Sn4
Dy
3.00 · 21.4%
Cd
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.2520
eV/atom
Corrected total energy
-39.8155
eV
Raw total energy
-39.8155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Dy2(CdSn)3 DyCd2Sn Cd

Computed at

2024-04-21 13:31:33.150316

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: agm008469799).

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 agm008469799
data_agm008469799
_cell_length_a     8.92252
_cell_length_b     8.92252
_cell_length_c     11.41687
_cell_angle_alpha  52.35551
_cell_angle_beta   52.35551
_cell_angle_gamma  29.62972
_cell_volume       348.32666
_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
  Dy1 Dy 0.29265 0.29265 0.21489 1.00000
  Dy2 Dy 0.70735 0.70735 0.78511 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.36323 0.36323 0.49828 1.00000
  Cd2 Cd 0.48727 0.48727 0.84828 1.00000
  Cd3 Cd 0.84364 0.84364 0.95051 1.00000
  Cd4 Cd 0.63677 0.63677 0.50172 1.00000
  Cd5 Cd 0.15636 0.15636 0.04949 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51273 0.51273 0.15172 1.00000
  Sn1 Sn 0.64000 0.64000 0.24630 1.00000
  Sn2 Sn 0.36000 0.36000 0.75370 1.00000
  Sn3 Sn 0.85537 0.85537 0.35022 1.00000
  Sn4 Sn 0.14463 0.14463 0.64978 1.00000
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