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K2TaGaS5

Alexandria ALEX

Alex-ID: agm005158735 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2TaGaS5
Alex-ID
agm005158735
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
470.10
ų
Cell a
3.6450
Å
Cell b
9.3523
Å
Cell c
14.0600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TaGaS5
K
4.00 · 22.2%
Ta
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-1.3828
eV/atom
Corrected total energy
-100.3378
eV
Raw total energy
-93.7032
eV

Electronic Structure

Indirect band gap
0.0107
eV
Direct band gap
0.0222
eV
DOS at Fermi level
3.1756
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

KTaS3 KGaS2

Computed at

2023-01-19 13:53:39.634777

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: agm005158735).

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 agm005158735
data_agm005158735
_cell_length_a     3.64500
_cell_length_b     9.35229
_cell_length_c     14.06000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.23724
_cell_volume       470.10371
_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 0.86927 0.73854 0.80674 1.00000
  K2 K 0.10017 0.20034 0.67079 1.00000
  K3 K 0.13073 0.26146 0.30674 1.00000
  K4 K 0.89983 0.79966 0.17079 1.00000
  Ta1 Ta 0.77646 0.55292 0.52609 1.00000
  Ta2 Ta 0.22354 0.44708 0.02609 1.00000
  Ga1 Ga 0.56750 0.13499 0.93508 1.00000
  Ga2 Ga 0.43250 0.86501 0.43508 1.00000
  S1 S 0.34382 0.68763 0.99811 1.00000
  S2 S 0.69721 0.39442 0.90393 1.00000
  S3 S 0.50712 0.01424 0.80142 1.00000
  S4 S 0.28320 0.56639 0.64423 1.00000
  S5 S 0.92999 0.85999 0.53758 1.00000
  S6 S 0.65618 0.31237 0.49811 1.00000
  S7 S 0.30279 0.60558 0.40393 1.00000
  S8 S 0.49288 0.98576 0.30142 1.00000
  S9 S 0.71680 0.43361 0.14423 1.00000
  S10 S 0.07001 0.14001 0.03758 1.00000
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