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NaDy2(YSe2)3

Alexandria ALEX

Alex-ID: agm004599754 · Space group: C2/m (#12)

Basic Information

Formula
NaDy2(YSe2)3
Alex-ID
agm004599754
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.96
ų
Cell a
4.0809
Å
Cell b
8.2276
Å
Cell c
9.1667
Å
α angle
103.00
°
β angle
102.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy2(YSe2)3
Na
1.00 · 8.3%
Dy
2.00 · 16.7%
Y
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.7470
eV/atom
Corrected total energy
-71.8231
eV
Raw total energy
-71.8231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
4.0439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaY5Se6 NaDy5Se6

Computed at

2022-06-28 02:08:33.110900

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: agm004599754).

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 agm004599754
data_agm004599754
_cell_length_a     4.08092
_cell_length_b     8.22759
_cell_length_c     9.16668
_cell_angle_alpha  102.99859
_cell_angle_beta   102.86152
_cell_angle_gamma  90.00000
_cell_volume       291.96498
_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 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83124 0.65823 0.66249 1.00000
  Dy2 Dy 0.16876 0.34177 0.33751 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83599 0.17444 0.67197 1.00000
  Y3 Y 0.16401 0.82556 0.32803 1.00000
  Se1 Se 0.33165 0.91580 0.66330 1.00000
  Se2 Se 0.66546 0.58361 0.33092 1.00000
  Se3 Se 0.66835 0.08420 0.33670 1.00000
  Se4 Se 0.00215 0.25268 0.00430 1.00000
  Se5 Se 0.99785 0.74732 0.99570 1.00000
  Se6 Se 0.33454 0.41639 0.66908 1.00000
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