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NaDySe2

Alexandria ALEX

Alex-ID: agm005672285 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NaDySe2
Alex-ID
agm005672285
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
211.68
ų
Cell a
4.1313
Å
Cell b
4.1313
Å
Cell c
14.3211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDySe2
Na
2.00 · 25.0%
Dy
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.6852
eV/atom
Corrected total energy
-39.2895
eV
Raw total energy
-39.2895
eV

Electronic Structure

Indirect band gap
1.8212
eV
Direct band gap
2.4128
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_78_spg194

Decomposition

NaDySe2

Computed at

2023-07-12 07:15:04.375710

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: agm005672285).

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 agm005672285
data_agm005672285
_cell_length_a     4.13127
_cell_length_b     4.13127
_cell_length_c     14.32112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       211.67742
_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 0.66667 0.33333 0.25000 1.00000
  Na2 Na 0.33333 0.66667 0.75000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.38735 1.00000
  Se2 Se 0.66667 0.33333 0.88735 1.00000
  Se3 Se 0.66667 0.33333 0.61265 1.00000
  Se4 Se 0.33333 0.66667 0.11265 1.00000
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