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Na3DySc2O6

Alexandria ALEX

Alex-ID: agm042803255 · Space group: C2/m (#12)

Basic Information

Formula
Na3DySc2O6
Alex-ID
agm042803255
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.40
ų
Cell a
7.4521
Å
Cell b
7.4521
Å
Cell c
6.6894
Å
α angle
75.22
°
β angle
75.22
°
γ angle
25.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3DySc2O6
Na
3.00 · 25.0%
Dy
1.00 · 8.3%
Sc
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-3.1651
eV/atom
Corrected total energy
-88.9540
eV
Raw total energy
-84.7402
eV

Electronic Structure

Indirect band gap
4.0382
eV
Direct band gap
4.2131
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

NaDyO2 NaScO2

Computed at

2024-11-13 03:05:54.411106

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: agm042803255).

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 agm042803255
data_agm042803255
_cell_length_a     7.45211
_cell_length_b     7.45211
_cell_length_c     6.68936
_cell_angle_alpha  75.21553
_cell_angle_beta   75.21553
_cell_angle_gamma  25.33056
_cell_volume       153.40409
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.16993 0.16993 0.66792 1.00000
  Na3 Na 0.83007 0.83007 0.33208 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.16910 0.16910 0.16065 1.00000
  Sc2 Sc 0.83090 0.83090 0.83935 1.00000
  O1 O 0.66202 0.66202 0.38119 1.00000
  O2 O 0.32118 0.32118 0.05677 1.00000
  O3 O 0.33798 0.33798 0.61881 1.00000
  O4 O 0.98573 0.98573 0.74046 1.00000
  O5 O 0.01427 0.01427 0.25954 1.00000
  O6 O 0.67882 0.67882 0.94323 1.00000
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