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NaTa5S8

Alexandria ALEX

Alex-ID: agm006115791 · Space group: Cm (#8)

Basic Information

Formula
NaTa5S8
Alex-ID
agm006115791
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
261.64
ų
Cell a
3.3243
Å
Cell b
9.4847
Å
Cell c
8.8160
Å
α angle
106.27
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTa5S8
Na
1.00 · 7.1%
Ta
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-1.4111
eV/atom
Corrected total energy
-113.3578
eV
Raw total energy
-108.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
5.9911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Na9(TaS2)14 Ta5S8 Ta3S2

Computed at

2023-08-11 05:45:58.650325

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: agm006115791).

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 agm006115791
data_agm006115791
_cell_length_a     3.32427
_cell_length_b     9.48468
_cell_length_c     8.81595
_cell_angle_alpha  106.26939
_cell_angle_beta   100.86741
_cell_angle_gamma  90.00001
_cell_volume       261.63559
_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 0.51620 0.56277 0.03240 1.00000
  Ta1 Ta 0.28645 0.61703 0.57289 1.00000
  Ta2 Ta 0.70997 0.36567 0.41994 1.00000
  Ta3 Ta 0.33032 0.99871 0.66064 1.00000
  Ta4 Ta 0.68173 0.99355 0.36346 1.00000
  Ta5 Ta 0.98342 0.00018 0.96684 1.00000
  S1 S 0.25118 0.18654 0.50237 1.00000
  S2 S 0.75009 0.80261 0.50018 1.00000
  S3 S 0.14055 0.48116 0.28110 1.00000
  S4 S 0.85505 0.50110 0.71010 1.00000
  S5 S 0.08559 0.84048 0.17117 1.00000
  S6 S 0.91270 0.18207 0.82541 1.00000
  S7 S 0.41593 0.82036 0.83186 1.00000
  S8 S 0.58082 0.14777 0.16163 1.00000
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