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HEAS Data Platform · Materials Science Database

KThNiS3

Alexandria ALEX

Alex-ID: agm002182385 · Space group: Cmcm (#63)

Basic Information

Formula
KThNiS3
Alex-ID
agm002182385
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.80
ų
Cell a
4.0314
Å
Cell b
7.3034
Å
Cell c
10.6651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KThNiS3
Ni
2.00 · 16.7%
K
2.00 · 16.7%
S
6.00 · 50.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-1.7278
eV/atom
Corrected total energy
-74.1150
eV
Raw total energy
-70.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.5857
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

ThS2 K2ThS3 Ni3S2 Ni

Computed at

2018-06-18 11:18:32

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: agm002182385).

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 agm002182385
data_agm002182385
_cell_length_a     4.03137
_cell_length_b     7.30337
_cell_length_c     10.66509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.02635
_cell_volume       301.80407
_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
  Ni1 Ni 0.47072 0.94191 0.25000 1.00000
  Ni2 Ni 0.52928 0.05809 0.75000 1.00000
  K1 K 0.74322 0.48668 0.25000 1.00000
  K2 K 0.25678 0.51332 0.75000 1.00000
  S1 S 0.62478 0.24944 0.92597 1.00000
  S2 S 0.37522 0.75056 0.07403 1.00000
  S3 S 0.94198 0.88372 0.75000 1.00000
  S4 S 0.05802 0.11628 0.25000 1.00000
  S5 S 0.37522 0.75056 0.42597 1.00000
  S6 S 0.62478 0.24944 0.57403 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
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