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Na2YTeS4

Alexandria ALEX

Alex-ID: agm004816136 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na2YTeS4
Alex-ID
agm004816136
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
382.83
ų
Cell a
7.9295
Å
Cell b
7.9295
Å
Cell c
7.9771
Å
α angle
117.30
°
β angle
117.30
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2YTeS4
Na
4.00 · 25.0%
Y
2.00 · 12.5%
Te
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-1.4160
eV/atom
Corrected total energy
-80.1620
eV
Raw total energy
-74.8543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.8384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

NaYS2 Na3Y3TeS8 Na2TeS3 Te

Computed at

2023-01-26 10:28:19.176422

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: agm004816136).

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 agm004816136
data_agm004816136
_cell_length_a     7.92951
_cell_length_b     7.92951
_cell_length_c     7.97713
_cell_angle_alpha  117.29991
_cell_angle_beta   117.29994
_cell_angle_gamma  89.54539
_cell_volume       382.83308
_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 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00001 1.00000
  Y2 Y 1.00000 0.50000 0.49999 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  S1 S 0.21504 0.73431 0.95795 1.00000
  S2 S 0.76569 0.28497 0.54205 1.00000
  S3 S 0.23431 0.71502 0.45795 1.00000
  S4 S 0.78498 0.26569 0.04205 1.00000
  S5 S 0.78436 0.77392 0.02471 1.00000
  S6 S 0.72607 0.71564 0.47529 1.00000
  S7 S 0.27392 0.28436 0.52471 1.00000
  S8 S 0.21564 0.22608 0.97529 1.00000
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