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Dy5(SiB4)2

Alexandria ALEX

Alex-ID: agm003239587 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Dy5(SiB4)2
Alex-ID
agm003239587
Elements
3
Sites
30
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
423.83
ų
Cell a
7.2331
Å
Cell b
7.2331
Å
Cell c
8.1010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(SiB4)2
Dy
10.00 · 33.3%
Si
4.00 · 13.3%
B
16.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6741
eV/atom
Corrected total energy
-194.7913
eV
Raw total energy
-194.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C8_16_spg127

Decomposition

Dy5(SiB4)2

Computed at

2021-12-15 01:05:16.909461

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: agm003239587).

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 agm003239587
data_agm003239587
_cell_length_a     7.23315
_cell_length_b     7.23315
_cell_length_c     8.10100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.83117
_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 0.68062 0.18062 0.22375 1.00000
  Dy2 Dy 0.31938 0.81938 0.77625 1.00000
  Dy3 Dy 0.31938 0.81938 0.22375 1.00000
  Dy4 Dy 0.81938 0.68062 0.22375 1.00000
  Dy5 Dy 0.81938 0.68062 0.77625 1.00000
  Dy6 Dy 0.68062 0.18062 0.77625 1.00000
  Dy7 Dy 0.18062 0.31938 0.77625 1.00000
  Dy8 Dy 0.18062 0.31938 0.22375 1.00000
  Dy9 Dy 0.00000 0.00000 0.50000 1.00000
  Dy10 Dy 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.11509 0.61509 0.50000 1.00000
  Si2 Si 0.88491 0.38491 0.50000 1.00000
  Si3 Si 0.38491 0.11509 0.50000 1.00000
  Si4 Si 0.61509 0.88491 0.50000 1.00000
  B1 B 0.17229 0.03930 0.00000 1.00000
  B2 B 0.82771 0.96070 0.00000 1.00000
  B3 B 0.96070 0.17229 0.00000 1.00000
  B4 B 0.32771 0.53930 0.00000 1.00000
  B5 B 0.03930 0.82771 0.00000 1.00000
  B6 B 0.67229 0.46070 0.00000 1.00000
  B7 B 0.53930 0.67229 0.00000 1.00000
  B8 B 0.46070 0.32771 0.00000 1.00000
  B9 B 0.09025 0.59025 0.00000 1.00000
  B10 B 0.90975 0.40975 0.00000 1.00000
  B11 B 0.40975 0.09025 0.00000 1.00000
  B12 B 0.59025 0.90975 0.00000 1.00000
  B13 B 0.00000 0.00000 0.16208 1.00000
  B14 B 0.00000 0.00000 0.83792 1.00000
  B15 B 0.50000 0.50000 0.83792 1.00000
  B16 B 0.50000 0.50000 0.16208 1.00000
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