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Dy3(Si2Ni)2

Alexandria ALEX

Alex-ID: agm003338121 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(Si2Ni)2
Alex-ID
agm003338121
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.33
ų
Cell a
4.0819
Å
Cell b
5.5440
Å
Cell c
7.9308
Å
α angle
104.93
°
β angle
90.00
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(Si2Ni)2
Dy
3.00 · 33.3%
Si
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.8017
eV/atom
Corrected total energy
-54.2863
eV
Raw total energy
-54.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

DySi Dy(SiNi)2

Computed at

2022-01-30 04:09:32.667947

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: agm003338121).

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 agm003338121
data_agm003338121
_cell_length_a     4.08186
_cell_length_b     5.54401
_cell_length_c     7.93079
_cell_angle_alpha  104.93361
_cell_angle_beta   90.00000
_cell_angle_gamma  111.60048
_cell_volume       160.33137
_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 0.62356 0.24712 0.69316 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.37644 0.75288 0.30684 1.00000
  Si1 Si 0.71723 0.43446 0.07307 1.00000
  Si2 Si 0.28277 0.56554 0.92693 1.00000
  Si3 Si 0.90347 0.80694 0.58971 1.00000
  Si4 Si 0.09653 0.19306 0.41029 1.00000
  Ni1 Ni 0.68364 0.36729 0.35325 1.00000
  Ni2 Ni 0.31636 0.63271 0.64675 1.00000
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