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Dy3ThSi2

Alexandria ALEX

Alex-ID: agm034378550 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Dy3ThSi2
Alex-ID
agm034378550
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
306.82
ų
Cell a
4.3036
Å
Cell b
7.7155
Å
Cell c
9.2404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ThSi2
Dy
6.00 · 50.0%
Th
2.00 · 16.7%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.5009
eV/atom
Corrected total energy
-70.1701
eV
Raw total energy
-70.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2076_spg26

Decomposition

Th3Si2 Dy5Si3 Th

Computed at

2025-04-14 08:08:27

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: agm034378550).

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 agm034378550
data_agm034378550
_cell_length_a     4.30363
_cell_length_b     7.71546
_cell_length_c     9.24040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.82224
_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 0.00000 0.46837 0.08687 1.00000
  Dy2 Dy 0.00000 0.96837 0.91313 1.00000
  Dy3 Dy 0.50000 0.63578 0.82297 1.00000
  Dy4 Dy 0.50000 0.13578 0.17703 1.00000
  Dy5 Dy 0.00000 0.36022 0.68601 1.00000
  Dy6 Dy 0.00000 0.86022 0.31399 1.00000
  Th1 Th 0.50000 0.53654 0.42011 1.00000
  Th2 Th 0.50000 0.03654 0.57989 1.00000
  Si1 Si 0.50000 0.74992 0.11731 1.00000
  Si2 Si 0.50000 0.24992 0.88269 1.00000
  Si3 Si 0.00000 0.24913 0.37908 1.00000
  Si4 Si 0.00000 0.74913 0.62092 1.00000
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