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Na2Ce(YS2)3

Alexandria ALEX

Alex-ID: agm032706367 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ce(YS2)3
Alex-ID
agm032706367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.26
ų
Cell a
8.9651
Å
Cell b
8.9651
Å
Cell c
8.0638
Å
α angle
75.85
°
β angle
75.85
°
γ angle
25.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ce(YS2)3
Na
2.00 · 16.7%
Ce
1.00 · 8.3%
Y
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-2.2212
eV/atom
Corrected total energy
-79.3798
eV
Raw total energy
-75.3990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
8.2731
Total magnetisation
1.2361
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2YS3 NaYS2 NaY3S4

Computed at

2024-11-10 10:55:22.073395

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: agm032706367).

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 agm032706367
data_agm032706367
_cell_length_a     8.96511
_cell_length_b     8.96511
_cell_length_c     8.06378
_cell_angle_alpha  75.84725
_cell_angle_beta   75.84725
_cell_angle_gamma  25.51529
_cell_volume       270.25988
_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 0.17171 0.17171 0.15452 1.00000
  Na2 Na 0.82829 0.82829 0.84548 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16703 0.16703 0.66509 1.00000
  Y3 Y 0.83297 0.83297 0.33491 1.00000
  S1 S 0.66918 0.66918 0.42181 1.00000
  S2 S 0.33777 0.33777 0.09646 1.00000
  S3 S 0.33082 0.33082 0.57819 1.00000
  S4 S 0.00118 0.00118 0.75686 1.00000
  S5 S 0.99882 0.99882 0.24314 1.00000
  S6 S 0.66223 0.66223 0.90354 1.00000
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