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DySi(BO3)2

Alexandria ALEX

Alex-ID: agm002256830 · Space group: R-3 (#148)

Basic Information

Formula
DySi(BO3)2
Alex-ID
agm002256830
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
97.72
ų
Cell a
4.6015
Å
Cell b
4.6019
Å
Cell c
5.9560
Å
α angle
67.24
°
β angle
67.24
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySi(BO3)2
Si
1.00 · 10.0%
B
2.00 · 20.0%
O
6.00 · 60.0%
Dy
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3413
eV/atom
Formation energy
-2.8985
eV/atom
Corrected total energy
-82.1159
eV
Raw total energy
-77.9022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1845
eV
DOS at Fermi level
0.8595
Total magnetisation
1.0165
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Dy(BO2)3 DyBO3 B6O SiO2

Computed at

2019-01-07 00:57:16

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: agm002256830).

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 agm002256830
data_agm002256830
_cell_length_a     4.60155
_cell_length_b     4.60192
_cell_length_c     5.95602
_cell_angle_alpha  67.23944
_cell_angle_beta   67.24195
_cell_angle_gamma  59.99443
_cell_volume       97.71839
_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
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  B1 B 0.76316 0.76317 0.71019 1.00000
  B2 B 0.23684 0.23683 0.28981 1.00000
  O1 O 0.09112 0.48793 0.70141 1.00000
  O2 O 0.48800 0.71949 0.70110 1.00000
  O3 O 0.28063 0.90903 0.29848 1.00000
  O4 O 0.90888 0.51207 0.29859 1.00000
  O5 O 0.51200 0.28051 0.29890 1.00000
  O6 O 0.71937 0.09097 0.70152 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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