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NaDy3

Alexandria ALEX

Alex-ID: agm005494884 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NaDy3
Alex-ID
agm005494884
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
258.80
ų
Cell a
7.1895
Å
Cell b
7.1895
Å
Cell c
5.7814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy3
Na
2.00 · 25.0%
Dy
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3035
eV/atom
Formation energy
0.3035
eV/atom
Corrected total energy
-27.8328
eV
Raw total energy
-27.8328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
12.1029
Total magnetisation
2.8745
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Dy Na

Computed at

2023-03-19 02:36:32.560019

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: agm005494884).

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 agm005494884
data_agm005494884
_cell_length_a     7.18951
_cell_length_b     7.18951
_cell_length_c     5.78144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.80034
_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 0.33333 0.66667 0.75000 1.00000
  Na2 Na 0.66667 0.33333 0.25000 1.00000
  Dy1 Dy 0.16357 0.83643 0.25000 1.00000
  Dy2 Dy 0.83643 0.67287 0.75000 1.00000
  Dy3 Dy 0.32713 0.16357 0.75000 1.00000
  Dy4 Dy 0.83643 0.16357 0.75000 1.00000
  Dy5 Dy 0.16357 0.32713 0.25000 1.00000
  Dy6 Dy 0.67287 0.83643 0.25000 1.00000
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