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Na3Y3CrS8

Alexandria ALEX

Alex-ID: agm004686161 · Space group: R-3m (#166)

Basic Information

Formula
Na3Y3CrS8
Alex-ID
agm004686161
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.12
ų
Cell a
7.7258
Å
Cell b
7.7278
Å
Cell c
8.1269
Å
α angle
118.42
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Y3CrS8
Na
3.00 · 20.0%
Y
3.00 · 20.0%
Cr
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-1.8687
eV/atom
Corrected total energy
-94.0194
eV
Raw total energy
-88.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7810
Total magnetisation
2.0266
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

NaYS2 CrS2

Computed at

2023-02-09 01:10:26.814512

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: agm004686161).

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 agm004686161
data_agm004686161
_cell_length_a     7.72579
_cell_length_b     7.72780
_cell_length_c     8.12690
_cell_angle_alpha  118.41591
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99141
_cell_volume       351.12040
_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
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  S1 S 0.25671 0.51341 0.27023 1.00000
  S2 S 0.74329 0.48659 0.72977 1.00000
  S3 S 0.78037 0.56074 0.29146 1.00000
  S4 S 0.21963 0.43926 0.70854 1.00000
  S5 S 0.78042 0.01096 0.29149 1.00000
  S6 S 0.21958 0.98904 0.70851 1.00000
  S7 S 0.23054 0.01096 0.29149 1.00000
  S8 S 0.76946 0.98904 0.70851 1.00000
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