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K2ThAlS5

Alexandria ALEX

Alex-ID: agm005159900 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2ThAlS5
Alex-ID
agm005159900
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
536.33
ų
Cell a
3.9736
Å
Cell b
9.8970
Å
Cell c
13.9212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ThAlS5
K
4.00 · 22.2%
Th
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-1.6610
eV/atom
Corrected total energy
-97.9172
eV
Raw total energy
-91.2826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
12.3944
Total magnetisation
2.2162
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

ThS3 K2ThS3 KAlS2

Computed at

2023-01-06 14:27:01.827529

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: agm005159900).

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 agm005159900
data_agm005159900
_cell_length_a     3.97360
_cell_length_b     9.89695
_cell_length_c     13.92125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.58075
_cell_volume       536.32953
_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 0.87317 0.74634 0.82941 1.00000
  K2 K 0.11682 0.23363 0.68217 1.00000
  K3 K 0.12683 0.25366 0.32941 1.00000
  K4 K 0.88318 0.76637 0.18217 1.00000
  Th1 Th 0.79819 0.59638 0.53115 1.00000
  Th2 Th 0.20181 0.40362 0.03115 1.00000
  Al1 Al 0.56325 0.12651 0.92214 1.00000
  Al2 Al 0.43675 0.87349 0.42214 1.00000
  S1 S 0.33969 0.67938 0.00919 1.00000
  S2 S 0.67929 0.35859 0.88757 1.00000
  S3 S 0.50336 0.00672 0.78761 1.00000
  S4 S 0.30411 0.60823 0.66343 1.00000
  S5 S 0.95109 0.90217 0.51129 1.00000
  S6 S 0.66031 0.32062 0.50919 1.00000
  S7 S 0.32071 0.64141 0.38757 1.00000
  S8 S 0.49664 0.99328 0.28761 1.00000
  S9 S 0.69589 0.39177 0.16343 1.00000
  S10 S 0.04891 0.09783 0.01129 1.00000
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