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Dy2Ti3Si4

Alexandria ALEX

Alex-ID: agm005677736 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2Ti3Si4
Alex-ID
agm005677736
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
321.85
ų
Cell a
6.8548
Å
Cell b
7.0523
Å
Cell c
7.0366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ti3Si4
Dy
4.00 · 22.2%
Ti
6.00 · 33.3%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.8099
eV/atom
Corrected total energy
-123.7467
eV
Raw total energy
-123.7466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
16.7413
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Dy2Ti3Si4

Computed at

2023-06-28 08:52:54.608243

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: agm005677736).

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 agm005677736
data_agm005677736
_cell_length_a     6.85479
_cell_length_b     7.05233
_cell_length_c     7.03656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.88776
_cell_volume       321.84687
_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 0.56720 0.18929 0.33129 1.00000
  Dy2 Dy 0.93280 0.81071 0.83129 1.00000
  Dy3 Dy 0.43280 0.81071 0.66871 1.00000
  Dy4 Dy 0.06720 0.18929 0.16871 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.74949 0.25664 0.82344 1.00000
  Ti4 Ti 0.75051 0.74336 0.32344 1.00000
  Ti5 Ti 0.25051 0.74336 0.17656 1.00000
  Ti6 Ti 0.24949 0.25664 0.67656 1.00000
  Si1 Si 0.87129 0.08506 0.53991 1.00000
  Si2 Si 0.62871 0.91494 0.03991 1.00000
  Si3 Si 0.12871 0.91494 0.46009 1.00000
  Si4 Si 0.37129 0.08506 0.96009 1.00000
  Si5 Si 0.86895 0.49622 0.12530 1.00000
  Si6 Si 0.63105 0.50378 0.62530 1.00000
  Si7 Si 0.13105 0.50378 0.87470 1.00000
  Si8 Si 0.36895 0.49622 0.37470 1.00000
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