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Dy3(ThSn2)2

Alexandria ALEX

Alex-ID: agm033297859 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy3(ThSn2)2
Alex-ID
agm033297859
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
519.35
ų
Cell a
8.0850
Å
Cell b
8.2789
Å
Cell c
8.3219
Å
α angle
90.00
°
β angle
111.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ThSn2)2
Dy
6.00 · 33.3%
Th
4.00 · 22.2%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6989
eV/atom
Corrected total energy
-101.9144
eV
Raw total energy
-101.9144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5729
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Dy3(ThSn2)2

Computed at

2025-01-01 08:27:27

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: agm033297859).

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 agm033297859
data_agm033297859
_cell_length_a     8.08500
_cell_length_b     8.27895
_cell_length_c     8.32186
_cell_angle_alpha  90.00000
_cell_angle_beta   111.19340
_cell_angle_gamma  90.00000
_cell_volume       519.35195
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.76352 0.16582 0.25530 1.00000
  Dy4 Dy 0.73648 0.66582 0.74470 1.00000
  Dy5 Dy 0.23648 0.83418 0.74470 1.00000
  Dy6 Dy 0.26352 0.33418 0.25530 1.00000
  Th1 Th 0.93935 0.67836 0.30718 1.00000
  Th2 Th 0.56065 0.17836 0.69282 1.00000
  Th3 Th 0.06065 0.32164 0.69282 1.00000
  Th4 Th 0.43935 0.82164 0.30718 1.00000
  Sn1 Sn 0.66504 0.46109 0.41721 1.00000
  Sn2 Sn 0.83496 0.96109 0.58279 1.00000
  Sn3 Sn 0.33496 0.53891 0.58279 1.00000
  Sn4 Sn 0.16504 0.03891 0.41721 1.00000
  Sn5 Sn 0.63455 0.86625 0.00684 1.00000
  Sn6 Sn 0.86545 0.36625 0.99316 1.00000
  Sn7 Sn 0.36545 0.13375 0.99316 1.00000
  Sn8 Sn 0.13455 0.63375 0.00684 1.00000
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