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Na2TaGaS5

Alexandria ALEX

Alex-ID: agm005158723 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2TaGaS5
Alex-ID
agm005158723
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
408.28
ų
Cell a
3.6131
Å
Cell b
8.6876
Å
Cell c
13.2976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TaGaS5
Na
4.00 · 22.2%
Ta
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-1.3280
eV/atom
Corrected total energy
-100.2193
eV
Raw total energy
-93.5847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.9143
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

TaS2 Na3TaS4 TaS3 NaGaS2

Computed at

2023-01-16 10:31:21.897388

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: agm005158723).

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 agm005158723
data_agm005158723
_cell_length_a     3.61306
_cell_length_b     8.68765
_cell_length_c     13.29764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.00181
_cell_volume       408.27612
_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 0.88158 0.76316 0.81904 1.00000
  Na2 Na 0.07938 0.15876 0.65896 1.00000
  Na3 Na 0.11842 0.23684 0.31904 1.00000
  Na4 Na 0.92062 0.84124 0.15896 1.00000
  Ta1 Ta 0.76614 0.53228 0.53559 1.00000
  Ta2 Ta 0.23386 0.46772 0.03559 1.00000
  Ga1 Ga 0.57128 0.14257 0.92464 1.00000
  Ga2 Ga 0.42872 0.85743 0.42464 1.00000
  S1 S 0.36433 0.72866 0.00611 1.00000
  S2 S 0.71085 0.42170 0.90275 1.00000
  S3 S 0.50453 0.00907 0.78371 1.00000
  S4 S 0.27756 0.55512 0.65924 1.00000
  S5 S 0.92887 0.85775 0.53393 1.00000
  S6 S 0.63567 0.27134 0.50611 1.00000
  S7 S 0.28915 0.57830 0.40275 1.00000
  S8 S 0.49547 0.99093 0.28371 1.00000
  S9 S 0.72244 0.44488 0.15924 1.00000
  S10 S 0.07113 0.14225 0.03393 1.00000
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