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NaDy5S6

Alexandria ALEX

Alex-ID: agm006124352 · Space group: C2/m (#12)

Basic Information

Formula
NaDy5S6
Alex-ID
agm006124352
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.93
ų
Cell a
6.7979
Å
Cell b
6.7801
Å
Cell c
6.7743
Å
α angle
59.97
°
β angle
80.42
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy5S6
Na
1.00 · 8.3%
S
6.00 · 50.0%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.2777
eV/atom
Corrected total energy
-76.4348
eV
Raw total energy
-72.4540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
4.3002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

NaDy5S6

Computed at

2023-09-01 22:00:30.345963

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: agm006124352).

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 agm006124352
data_agm006124352
_cell_length_a     6.79791
_cell_length_b     6.78008
_cell_length_c     6.77430
_cell_angle_alpha  59.97173
_cell_angle_beta   80.41727
_cell_angle_gamma  70.56977
_cell_volume       254.92666
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74756 0.08356 0.33512 1.00000
  S2 S 0.25244 0.58133 0.33512 1.00000
  S3 S 0.24672 0.25053 1.00000 1.00000
  S4 S 0.75328 0.74947 0.00000 1.00000
  S5 S 0.74756 0.41867 0.66488 1.00000
  S6 S 0.25244 0.91644 0.66488 1.00000
  Dy1 Dy 0.50000 0.16310 0.67380 1.00000
  Dy2 Dy 1.00000 0.33449 0.33102 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.66551 0.66898 1.00000
  Dy5 Dy 0.50000 0.83690 0.32620 1.00000
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