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Na4Dy3InSe8

Alexandria ALEX

Alex-ID: agm004722342 · Space group: R-3m (#166)

Basic Information

Formula
Na4Dy3InSe8
Alex-ID
agm004722342
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.56
ų
Cell a
8.2381
Å
Cell b
8.4948
Å
Cell c
8.2379
Å
α angle
119.02
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Dy3InSe8
Na
4.00 · 25.0%
Dy
3.00 · 18.8%
In
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.4589
eV/atom
Corrected total energy
-73.1237
eV
Raw total energy
-73.1237
eV

Electronic Structure

Indirect band gap
0.4501
eV
Direct band gap
0.4501
eV
DOS at Fermi level
-0.0497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaInSe2 NaDySe2

Computed at

2023-02-04 20:21:05.010251

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: agm004722342).

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 agm004722342
data_agm004722342
_cell_length_a     8.23813
_cell_length_b     8.49483
_cell_length_c     8.23787
_cell_angle_alpha  119.02180
_cell_angle_beta   120.00105
_cell_angle_gamma  90.00000
_cell_volume       413.56303
_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
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24013 0.72829 0.98822 1.00000
  Se2 Se 0.24025 0.72839 0.48051 1.00000
  Se3 Se 0.25707 0.27125 0.51414 1.00000
  Se4 Se 0.74809 0.72829 0.98822 1.00000
  Se5 Se 0.25191 0.27171 0.01178 1.00000
  Se6 Se 0.74293 0.72875 0.48586 1.00000
  Se7 Se 0.75975 0.27161 0.51949 1.00000
  Se8 Se 0.75987 0.27171 0.01178 1.00000
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