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Dy3Si8Rh3

Alexandria ALEX

Alex-ID: agm005686366 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Si8Rh3
Alex-ID
agm005686366
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.51
ų
Cell a
4.1456
Å
Cell b
7.7100
Å
Cell c
8.4677
Å
α angle
64.40
°
β angle
75.83
°
γ angle
74.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Si8Rh3
Dy
3.00 · 21.4%
Si
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.7070
eV/atom
Corrected total energy
-89.1482
eV
Raw total energy
-89.1481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.5863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Dy10Si17 Dy2Si5Rh3 Si

Computed at

2023-06-29 11:12:48.062378

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: agm005686366).

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 agm005686366
data_agm005686366
_cell_length_a     4.14562
_cell_length_b     7.71004
_cell_length_c     8.46768
_cell_angle_alpha  64.40468
_cell_angle_beta   75.83054
_cell_angle_gamma  74.40443
_cell_volume       232.51273
_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 0.29754 0.75574 0.64917 1.00000
  Dy2 Dy 0.70246 0.24426 0.35083 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11256 0.15037 0.62452 1.00000
  Si2 Si 0.88744 0.84963 0.37548 1.00000
  Si3 Si 0.86389 0.43151 0.84072 1.00000
  Si4 Si 0.13611 0.56849 0.15928 1.00000
  Si5 Si 0.51715 0.67639 0.28932 1.00000
  Si6 Si 0.48285 0.32361 0.71068 1.00000
  Si7 Si 0.36364 0.02266 0.25006 1.00000
  Si8 Si 0.63636 0.97734 0.74994 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.67809 0.65695 0.98687 1.00000
  Rh3 Rh 0.32191 0.34305 0.01313 1.00000
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