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NaDy5Si4N10O

Alexandria ALEX

Alex-ID: agm010760428 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaDy5Si4N10O
Alex-ID
agm010760428
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.63
ų
Cell a
5.6602
Å
Cell b
6.3062
Å
Cell c
8.2538
Å
α angle
99.76
°
β angle
109.35
°
γ angle
96.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy5Si4N10O
Na
1.00 · 4.8%
Dy
5.00 · 23.8%
Si
4.00 · 19.0%
N
10.00 · 47.6%
O
1.00 · 4.8%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-1.7008
eV/atom
Corrected total energy
-166.2288
eV
Raw total energy
-165.5265
eV

Electronic Structure

Indirect band gap
3.0052
eV
Direct band gap
3.0449
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D5E10_0_spg1

Decomposition

Dy6Si11N20O NaSi2N3 DyN Dy2O3

Computed at

2025-02-27 16:37:10

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: agm010760428).

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 agm010760428
data_agm010760428
_cell_length_a     5.66015
_cell_length_b     6.30625
_cell_length_c     8.25382
_cell_angle_alpha  99.75642
_cell_angle_beta   109.34527
_cell_angle_gamma  96.23526
_cell_volume       269.62624
_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
  Na1 Na 0.51075 0.99449 0.52433 1.00000
  Dy1 Dy 0.93533 0.08220 0.32058 1.00000
  Dy2 Dy 0.06658 0.80704 0.65656 1.00000
  Dy3 Dy 0.27457 0.74981 0.14607 1.00000
  Dy4 Dy 0.74087 0.32456 0.88196 1.00000
  Dy5 Dy 0.46878 0.47289 0.47928 1.00000
  Si1 Si 0.38820 0.20338 0.08860 1.00000
  Si2 Si 0.60975 0.80655 0.89901 1.00000
  Si3 Si 0.16403 0.37567 0.74387 1.00000
  Si4 Si 0.83512 0.60671 0.25620 1.00000
  N1 N 0.39828 0.95565 0.95851 1.00000
  N2 N 0.71450 0.33037 0.17464 1.00000
  N3 N 0.40826 0.58082 0.74832 1.00000
  N4 N 0.19955 0.36519 0.96572 1.00000
  N5 N 0.82615 0.72178 0.06966 1.00000
  N6 N 0.86557 0.44737 0.66514 1.00000
  N7 N 0.15227 0.67608 0.38464 1.00000
  N8 N 0.20465 0.15544 0.60862 1.00000
  N9 N 0.67561 0.75189 0.37076 1.00000
  N10 N 0.29822 0.14147 0.25843 1.00000
  O1 O 0.76297 0.95064 0.79911 1.00000
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