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Dy12Si3N5

Alexandria ALEX

Alex-ID: agm001823005 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Dy12Si3N5
Alex-ID
agm001823005
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,752.10
ų
Cell a
13.1541
Å
Cell b
13.1541
Å
Cell c
13.1541
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Si3N5
Si
12.00 · 15.0%
N
20.00 · 25.0%
Dy
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-1.0586
eV/atom
Corrected total energy
-529.7927
eV
Raw total energy
-529.7927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.1785
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Dy6N5 Dy5Si3 Dy

Computed at

2022-03-11 12:30:15.655714

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: agm001823005).

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 agm001823005
data_agm001823005
_cell_length_a     13.15409
_cell_length_b     13.15409
_cell_length_c     13.15409
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1752.10485
_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 0.75000 0.37500 0.12500 1.00000
  Si2 Si 0.87500 0.75000 0.12500 1.00000
  Si3 Si 0.37500 0.75000 0.62500 1.00000
  Si4 Si 0.25000 0.12500 0.37500 1.00000
  Si5 Si 0.87500 0.12500 0.25000 1.00000
  Si6 Si 0.37500 0.62500 0.25000 1.00000
  Si7 Si 0.62500 0.37500 0.75000 1.00000
  Si8 Si 0.12500 0.87500 0.75000 1.00000
  Si9 Si 0.75000 0.87500 0.62500 1.00000
  Si10 Si 0.62500 0.25000 0.37500 1.00000
  Si11 Si 0.12500 0.25000 0.87500 1.00000
  Si12 Si 0.25000 0.62500 0.87500 1.00000
  N1 N 0.12500 0.37500 0.25000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.37500 0.25000 0.12500 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.50000 0.50000 0.00000 1.00000
  N7 N 0.12500 0.75000 0.37500 1.00000
  N8 N 0.75000 0.12500 0.87500 1.00000
  N9 N 0.75000 0.62500 0.37500 1.00000
  N10 N 0.37500 0.12500 0.75000 1.00000
  N11 N 0.62500 0.87500 0.25000 1.00000
  N12 N 0.50000 0.50000 0.50000 1.00000
  N13 N 0.50000 0.00000 0.00000 1.00000
  N14 N 0.00000 0.00000 0.50000 1.00000
  N15 N 0.25000 0.37500 0.62500 1.00000
  N16 N 0.25000 0.87500 0.12500 1.00000
  N17 N 0.00000 0.50000 0.50000 1.00000
  N18 N 0.87500 0.25000 0.62500 1.00000
  N19 N 0.62500 0.75000 0.87500 1.00000
  N20 N 0.87500 0.62500 0.75000 1.00000
  Dy1 Dy 0.70418 0.11696 0.02123 1.00000
  Dy2 Dy 0.31705 0.52123 0.40427 1.00000
  Dy3 Dy 0.97877 0.38304 0.29582 1.00000
  Dy4 Dy 0.52123 0.20418 0.11696 1.00000
  Dy5 Dy 0.58723 0.70418 0.68295 1.00000
  Dy6 Dy 0.97877 0.59573 0.18295 1.00000
  Dy7 Dy 0.31705 0.79582 0.41277 1.00000
  Dy8 Dy 0.09573 0.91277 0.11696 1.00000
  Dy9 Dy 0.59573 0.97877 0.68295 1.00000
  Dy10 Dy 0.70418 0.58723 0.18295 1.00000
  Dy11 Dy 0.79582 0.47877 0.38304 1.00000
  Dy12 Dy 0.81705 0.90427 0.02123 1.00000
  Dy13 Dy 0.11696 0.70418 0.52123 1.00000
  Dy14 Dy 0.38304 0.40427 0.08723 1.00000
  Dy15 Dy 0.08723 0.90427 0.38304 1.00000
  Dy16 Dy 0.41277 0.11696 0.59573 1.00000
  Dy17 Dy 0.08723 0.18295 0.20418 1.00000
  Dy18 Dy 0.47877 0.68295 0.09573 1.00000
  Dy19 Dy 0.81705 0.91277 0.29582 1.00000
  Dy20 Dy 0.11696 0.41277 0.09573 1.00000
  Dy21 Dy 0.38304 0.97877 0.79582 1.00000
  Dy22 Dy 0.59573 0.61696 0.41277 1.00000
  Dy23 Dy 0.90427 0.81705 0.52123 1.00000
  Dy24 Dy 0.79582 0.31705 0.91277 1.00000
  Dy25 Dy 0.40427 0.38304 0.58723 1.00000
  Dy26 Dy 0.09573 0.18295 0.47877 1.00000
  Dy27 Dy 0.20418 0.68295 0.08723 1.00000
  Dy28 Dy 0.18295 0.08723 0.70418 1.00000
  Dy29 Dy 0.61696 0.02123 0.20418 1.00000
  Dy30 Dy 0.88304 0.58723 0.90427 1.00000
  Dy31 Dy 0.52123 0.31705 0.90427 1.00000
  Dy32 Dy 0.58723 0.88304 0.40427 1.00000
  Dy33 Dy 0.91277 0.81705 0.79582 1.00000
  Dy34 Dy 0.91277 0.09573 0.61696 1.00000
  Dy35 Dy 0.88304 0.29582 0.47877 1.00000
  Dy36 Dy 0.18295 0.09573 0.97877 1.00000
  Dy37 Dy 0.61696 0.59573 0.91277 1.00000
  Dy38 Dy 0.40427 0.02123 0.31705 1.00000
  Dy39 Dy 0.29582 0.41277 0.81705 1.00000
  Dy40 Dy 0.20418 0.52123 0.61696 1.00000
  Dy41 Dy 0.90427 0.08723 0.88304 1.00000
  Dy42 Dy 0.68295 0.20418 0.58723 1.00000
  Dy43 Dy 0.47877 0.79582 0.88304 1.00000
  Dy44 Dy 0.02123 0.40427 0.81705 1.00000
  Dy45 Dy 0.41277 0.29582 0.31705 1.00000
  Dy46 Dy 0.02123 0.61696 0.70418 1.00000
  Dy47 Dy 0.68295 0.47877 0.59573 1.00000
  Dy48 Dy 0.29582 0.88304 0.97877 1.00000
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