Navigation

HEAS Data Platform · Materials Science Database

NaDy(YSe2)4

Alexandria ALEX

Alex-ID: agm004918005 · Space group: R3m (#160)

Basic Information

Formula
NaDy(YSe2)4
Alex-ID
agm004918005
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
429.16
ų
Cell a
8.4692
Å
Cell b
8.4692
Å
Cell c
8.4640
Å
α angle
59.98
°
β angle
59.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy(YSe2)4
Na
1.00 · 7.1%
Dy
1.00 · 7.1%
Y
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-1.7766
eV/atom
Corrected total energy
-84.5717
eV
Raw total energy
-84.5717
eV

Electronic Structure

Indirect band gap
2.0199
eV
Direct band gap
2.0199
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Na4Dy3YSe8 Y2Se3 Dy2Se3

Computed at

2022-07-02 12:55:17.135500

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: agm004918005).

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 agm004918005
data_agm004918005
_cell_length_a     8.46923
_cell_length_b     8.46923
_cell_length_c     8.46400
_cell_angle_alpha  59.97955
_cell_angle_beta   59.97955
_cell_angle_gamma  60.00000
_cell_volume       429.15532
_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 0.37521 0.37521 0.87438 1.00000
  Dy1 Dy 0.00504 0.00504 0.98488 1.00000
  Y1 Y 0.62482 0.62482 0.12553 1.00000
  Y2 Y 0.00496 0.48520 0.50488 1.00000
  Y3 Y 0.48520 0.00496 0.50488 1.00000
  Y4 Y 0.00496 0.00496 0.50488 1.00000
  Se1 Se 0.23990 0.77956 0.74065 1.00000
  Se2 Se 0.77956 0.23990 0.74065 1.00000
  Se3 Se 0.23990 0.23990 0.74065 1.00000
  Se4 Se 0.24027 0.24027 0.27918 1.00000
  Se5 Se 0.75841 0.22525 0.25794 1.00000
  Se6 Se 0.22525 0.75841 0.25794 1.00000
  Se7 Se 0.75841 0.75841 0.25794 1.00000
  Se8 Se 0.75813 0.75813 0.72561 1.00000
Get direct link