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NaDy3(ErS3)2

Alexandria ALEX

Alex-ID: agm047583245 · Space group: C2/m (#12)

Basic Information

Formula
NaDy3(ErS3)2
Alex-ID
agm047583245
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.95
ų
Cell a
6.7482
Å
Cell b
6.7482
Å
Cell c
6.7802
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy3(ErS3)2
Na
1.00 · 8.3%
Dy
3.00 · 25.0%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-2.2647
eV/atom
Corrected total energy
-76.1965
eV
Raw total energy
-72.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
4.5070
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

DyEr4S5 NaErS2 Dy4ErS5

Computed at

2025-02-27 22:19:18

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: agm047583245).

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 agm047583245
data_agm047583245
_cell_length_a     6.74816
_cell_length_b     6.74816
_cell_length_c     6.78015
_cell_angle_alpha  80.41538
_cell_angle_beta   99.58462
_cell_angle_gamma  59.94167
_cell_volume       251.94983
_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
  Dy1 Dy 0.16245 0.16245 0.50000 1.00000
  Dy2 Dy 0.83755 0.83755 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33419 0.33419 0.00000 1.00000
  Er2 Er 0.66581 0.66581 0.00000 1.00000
  S1 S 0.41945 0.91706 0.24983 1.00000
  S2 S 0.25333 0.74667 0.75653 1.00000
  S3 S 0.58055 0.08294 0.75017 1.00000
  S4 S 0.08294 0.58055 0.24983 1.00000
  S5 S 0.74667 0.25333 0.24347 1.00000
  S6 S 0.91706 0.41945 0.75017 1.00000
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