Navigation

HEAS Data Platform · Materials Science Database

Na3Dy

Alexandria ALEX

Alex-ID: agm005495002 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Na3Dy
Alex-ID
agm005495002
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
273.75
ų
Cell a
7.3264
Å
Cell b
7.3264
Å
Cell c
5.8891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Dy
Na
6.00 · 75.0%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3754
eV/atom
Formation energy
0.3754
eV/atom
Corrected total energy
-14.1185
eV
Raw total energy
-14.1185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.8601
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Dy Na

Computed at

2023-03-19 02:30:57.417217

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: agm005495002).

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 agm005495002
data_agm005495002
_cell_length_a     7.32637
_cell_length_b     7.32637
_cell_length_c     5.88908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       273.75056
_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 0.16621 0.33242 0.25000 1.00000
  Na2 Na 0.66758 0.83379 0.25000 1.00000
  Na3 Na 0.16621 0.83379 0.25000 1.00000
  Na4 Na 0.83379 0.66758 0.75000 1.00000
  Na5 Na 0.33242 0.16621 0.75000 1.00000
  Na6 Na 0.83379 0.16621 0.75000 1.00000
  Dy1 Dy 0.33333 0.66667 0.75000 1.00000
  Dy2 Dy 0.66667 0.33333 0.25000 1.00000
Get direct link