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K2TaAgS2

Alexandria ALEX

Alex-ID: agm005244117 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
K2TaAgS2
Alex-ID
agm005244117
Elements
4
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
807.46
ų
Cell a
8.3608
Å
Cell b
5.9184
Å
Cell c
23.4283
Å
α angle
82.76
°
β angle
79.72
°
γ angle
45.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TaAgS2
K
8.00 · 33.3%
Ta
4.00 · 16.7%
Ag
4.00 · 16.7%
S
8.00 · 33.3%

Energy & Stability

Energy above hull
0.6364
eV/atom
Formation energy
-0.4788
eV/atom
Corrected total energy
-112.1450
eV
Raw total energy
-106.8373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
11.4805
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D2_971_spg70

Decomposition

K2S K3TaS4 Ag Ta

Computed at

2024-10-08 22:53:22

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: agm005244117).

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 agm005244117
data_agm005244117
_cell_length_a     8.36083
_cell_length_b     5.91841
_cell_length_c     23.42826
_cell_angle_alpha  82.75944
_cell_angle_beta   79.72140
_cell_angle_gamma  45.06210
_cell_volume       807.46460
_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
  K1 K 0.94367 0.96284 0.61230 1.00000
  K2 K 0.44403 0.03716 0.61230 1.00000
  K3 K 0.09349 0.96284 0.38770 1.00000
  K4 K 0.80633 0.53716 0.88770 1.00000
  K5 K 0.51880 0.03716 0.38770 1.00000
  K6 K 0.30597 0.46284 0.88770 1.00000
  K7 K 0.65651 0.53716 0.11230 1.00000
  K8 K 0.23120 0.46284 0.11230 1.00000
  Ta1 Ta 0.87500 0.25000 0.25000 1.00000
  Ta2 Ta 0.87500 0.75000 0.25000 1.00000
  Ta3 Ta 0.87500 0.25000 0.75000 1.00000
  Ta4 Ta 0.37500 0.75000 0.75000 1.00000
  Ag1 Ag 0.37500 0.25000 0.25000 1.00000
  Ag2 Ag 0.37500 0.75000 0.25000 1.00000
  Ag3 Ag 0.37500 0.25000 0.75000 1.00000
  Ag4 Ag 0.87500 0.75000 0.75000 1.00000
  S1 S 0.12006 0.04972 0.16034 1.00000
  S2 S 0.71960 0.95028 0.16034 1.00000
  S3 S 0.83022 0.04972 0.83966 1.00000
  S4 S 0.62994 0.45028 0.33966 1.00000
  S5 S 0.33012 0.95028 0.83966 1.00000
  S6 S 0.03040 0.54972 0.33966 1.00000
  S7 S 0.91978 0.45028 0.66034 1.00000
  S8 S 0.41988 0.54972 0.66034 1.00000
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