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Na4DyO8

Alexandria ALEX

Alex-ID: agm098044301 · Space group: P1 (#1)

Basic Information

Formula
Na4DyO8
Alex-ID
agm098044301
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.58
ų
Cell a
4.1621
Å
Cell b
7.3400
Å
Cell c
6.5947
Å
α angle
120.83
°
β angle
82.67
°
γ angle
94.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4DyO8
Na
4.00 · 30.8%
Dy
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-1.7259
eV/atom
Corrected total energy
-71.9821
eV
Raw total energy
-66.3638
eV

Electronic Structure

Indirect band gap
0.0603
eV
Direct band gap
0.1191
eV
DOS at Fermi level
2.8642
Total magnetisation
1.0402
μB

Additional Information

Prototype ID

AB4C8_328_spg119

Decomposition

NaDyO2 Na3O4 NaO4

Computed at

2025-06-22 11:02:57

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: agm098044301).

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 agm098044301
data_agm098044301
_cell_length_a     4.16206
_cell_length_b     7.33998
_cell_length_c     6.59471
_cell_angle_alpha  120.82866
_cell_angle_beta   82.67236
_cell_angle_gamma  94.17892
_cell_volume       171.57917
_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 0.01393 0.39555 0.28977 1.00000
  Na2 Na 0.99807 0.92894 0.39468 1.00000
  Na3 Na 0.59083 0.58747 0.09548 1.00000
  Na4 Na 0.13945 0.33425 0.71445 1.00000
  Dy1 Dy 0.47257 0.91385 0.87362 1.00000
  O1 O 0.65060 0.25799 0.47581 1.00000
  O2 O 0.74649 0.21422 0.91237 1.00000
  O3 O 0.67697 0.70886 0.48875 1.00000
  O4 O 0.15264 0.68492 0.97170 1.00000
  O5 O 0.38578 0.24140 0.94491 1.00000
  O6 O 0.40932 0.13843 0.33380 1.00000
  O7 O 0.94346 0.86050 0.00674 1.00000
  O8 O 0.31989 0.73363 0.49791 1.00000
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