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Dy2SiO5

Alexandria ALEX

Alex-ID: agm005237994 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Dy2SiO5
Alex-ID
agm005237994
Elements
3
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
440.67
ų
Cell a
8.0255
Å
Cell b
8.0255
Å
Cell c
10.4908
Å
α angle
61.32
°
β angle
61.32
°
γ angle
50.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2SiO5
Dy
8.00 · 25.0%
Si
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.8209
eV/atom
Corrected total energy
-279.9562
eV
Raw total energy
-265.9104
eV

Electronic Structure

Indirect band gap
4.6988
eV
Direct band gap
4.6988
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_43_spg15

Decomposition

Dy2SiO5

Computed at

2022-12-13 03:46:06.225997

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: agm005237994).

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 agm005237994
data_agm005237994
_cell_length_a     8.02554
_cell_length_b     8.02554
_cell_length_c     10.49076
_cell_angle_alpha  61.32015
_cell_angle_beta   61.32015
_cell_angle_gamma  50.27720
_cell_volume       440.67475
_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 0.76090 0.52527 0.16206 1.00000
  Dy2 Dy 0.21750 0.70853 0.46732 1.00000
  Dy3 Dy 0.29147 0.78250 0.03268 1.00000
  Dy4 Dy 0.52527 0.76090 0.66206 1.00000
  Dy5 Dy 0.47473 0.23910 0.33794 1.00000
  Dy6 Dy 0.70853 0.21750 0.96732 1.00000
  Dy7 Dy 0.78250 0.29147 0.53268 1.00000
  Dy8 Dy 0.23910 0.47473 0.83794 1.00000
  Si1 Si 0.90815 0.72800 0.30549 1.00000
  Si2 Si 0.72800 0.90815 0.80549 1.00000
  Si3 Si 0.27200 0.09185 0.19451 1.00000
  Si4 Si 0.09185 0.27200 0.69451 1.00000
  O1 O 0.72594 0.87217 0.43235 1.00000
  O2 O 0.91801 0.90008 0.13672 1.00000
  O3 O 0.85081 0.55421 0.32415 1.00000
  O4 O 0.87217 0.72594 0.93235 1.00000
  O5 O 0.90008 0.91801 0.63672 1.00000
  O6 O 0.40433 0.83645 0.17621 1.00000
  O7 O 0.55421 0.85081 0.82415 1.00000
  O8 O 0.57697 0.39031 0.39569 1.00000
  O9 O 0.60969 0.42303 0.10431 1.00000
  O10 O 0.83645 0.40433 0.67621 1.00000
  O11 O 0.16355 0.59567 0.32379 1.00000
  O12 O 0.39031 0.57697 0.89569 1.00000
  O13 O 0.42303 0.60969 0.60431 1.00000
  O14 O 0.44579 0.14919 0.17585 1.00000
  O15 O 0.59567 0.16355 0.82379 1.00000
  O16 O 0.09992 0.08199 0.36328 1.00000
  O17 O 0.12783 0.27406 0.06765 1.00000
  O18 O 0.14919 0.44579 0.67585 1.00000
  O19 O 0.08199 0.09992 0.86328 1.00000
  O20 O 0.27406 0.12783 0.56765 1.00000
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