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Na4Dy3CrS8

Alexandria ALEX

Alex-ID: agm004728126 · Space group: R-3m (#166)

Basic Information

Formula
Na4Dy3CrS8
Alex-ID
agm004728126
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.90
ų
Cell a
7.7684
Å
Cell b
8.0440
Å
Cell c
7.7680
Å
α angle
118.89
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Dy3CrS8
Na
4.00 · 25.0%
Dy
3.00 · 18.8%
Cr
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-1.9070
eV/atom
Corrected total energy
-92.2417
eV
Raw total energy
-86.9340
eV

Electronic Structure

Indirect band gap
0.8905
eV
Direct band gap
0.8911
eV
DOS at Fermi level
-0.0536
Total magnetisation
2.9897
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

NaCrS2 NaDyS2

Computed at

2023-02-04 19:35:57.993808

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: agm004728126).

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 agm004728126
data_agm004728126
_cell_length_a     7.76839
_cell_length_b     8.04401
_cell_length_c     7.76802
_cell_angle_alpha  118.88512
_cell_angle_beta   120.00157
_cell_angle_gamma  90.00000
_cell_volume       348.90333
_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
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22734 0.71716 0.98984 1.00000
  S2 S 0.22752 0.71731 0.45504 1.00000
  S3 S 0.25667 0.27007 0.51334 1.00000
  S4 S 0.76250 0.71716 0.98984 1.00000
  S5 S 0.23750 0.28284 0.01016 1.00000
  S6 S 0.74333 0.72993 0.48666 1.00000
  S7 S 0.77248 0.28269 0.54496 1.00000
  S8 S 0.77266 0.28284 0.01016 1.00000
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