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NaDy(NO3)2

Alexandria ALEX

Alex-ID: agm004945472 · Space group: C2/c (#15)

Basic Information

Formula
NaDy(NO3)2
Alex-ID
agm004945472
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
257.61
ų
Cell a
6.2418
Å
Cell b
6.2418
Å
Cell c
7.1316
Å
α angle
99.65
°
β angle
99.65
°
γ angle
105.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy(NO3)2
Na
2.00 · 10.0%
Dy
2.00 · 10.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
-1.6429
eV/atom
Corrected total energy
-136.0117
eV
Raw total energy
-127.5842
eV

Electronic Structure

Indirect band gap
0.1412
eV
Direct band gap
0.1412
eV
DOS at Fermi level
3.5109
Total magnetisation
4.0134
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

NaNO3 Dy(NO3)3 Dy2O3 N2

Computed at

2022-07-27 21:25:27.747381

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: agm004945472).

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 agm004945472
data_agm004945472
_cell_length_a     6.24177
_cell_length_b     6.24177
_cell_length_c     7.13161
_cell_angle_alpha  99.64841
_cell_angle_beta   99.64841
_cell_angle_gamma  105.27144
_cell_volume       257.60986
_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 0.12421 0.87579 0.25000 1.00000
  Na2 Na 0.87579 0.12421 0.75000 1.00000
  Dy1 Dy 0.57432 0.42568 0.25000 1.00000
  Dy2 Dy 0.42568 0.57432 0.75000 1.00000
  N1 N 0.38075 0.11020 0.78724 1.00000
  N2 N 0.88980 0.61925 0.71276 1.00000
  N3 N 0.61925 0.88980 0.21276 1.00000
  N4 N 0.11020 0.38075 0.28724 1.00000
  O1 O 0.94850 0.47089 0.23370 1.00000
  O2 O 0.52911 0.05150 0.26630 1.00000
  O3 O 0.05150 0.52911 0.76630 1.00000
  O4 O 0.47089 0.94850 0.73370 1.00000
  O5 O 0.16407 0.24303 0.15053 1.00000
  O6 O 0.75697 0.83593 0.34947 1.00000
  O7 O 0.83593 0.75697 0.84947 1.00000
  O8 O 0.24303 0.16407 0.65053 1.00000
  O9 O 0.30271 0.53254 0.41336 1.00000
  O10 O 0.46746 0.69729 0.08664 1.00000
  O11 O 0.69729 0.46746 0.58664 1.00000
  O12 O 0.53254 0.30271 0.91336 1.00000
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