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Dy2Sc2Si2O

Alexandria ALEX

Alex-ID: agm023280604 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy2Sc2Si2O
Alex-ID
agm023280604
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.79
ų
Cell a
8.2059
Å
Cell b
8.2059
Å
Cell c
8.2059
Å
α angle
150.12
°
β angle
150.12
°
γ angle
42.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Sc2Si2O
Dy
2.00 · 28.6%
Sc
2.00 · 28.6%
Si
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.5084
eV/atom
Corrected total energy
-48.2338
eV
Raw total energy
-47.5315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.5664
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Dy2ScSi2 Sc5Si3 Dy2O3 Dy

Computed at

2024-12-11 19:52:46

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: agm023280604).

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 agm023280604
data_agm023280604
_cell_length_a     8.20592
_cell_length_b     8.20592
_cell_length_c     8.20592
_cell_angle_alpha  150.11965
_cell_angle_beta   150.11966
_cell_angle_gamma  42.76579
_cell_volume       136.79467
_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 0.17297 0.17297 0.00000 1.00000
  Dy2 Dy 0.82703 0.82703 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.36851 0.36851 0.00000 1.00000
  Si2 Si 0.63149 0.63149 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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