K2NiC4(SO)4

Alexandria ALEX

Alex-ID: agm005247564 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2NiC4(SO)4

Alex-ID

agm005247564

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

589.98

Å³

Cell a

4.3962

Cell b

11.1356

Cell c

13.5373

α angle

62.90

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2NiC4(SO)4

4.00 · 13.3%

2.00 · 6.7%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.2512

eV/atom

Formation energy

-1.0400

eV/atom

Corrected total energy

-193.6525

Raw total energy

-178.3985

Electronic Structure

Indirect band gap

1.7547

Direct band gap

1.7547

DOS at Fermi level

0.0000

Total magnetisation

0.1408

μB

Additional Information

Prototype ID

AB2C4D4E4_4_spg14

Decomposition

K2SO4 CS14 Ni3S4 C

Computed at

2023-05-14 04:50:52.688495

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: agm005247564).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005247564
data_agm005247564
_cell_length_a     4.39623
_cell_length_b     11.13559
_cell_length_c     13.53727
_cell_angle_alpha  62.90466
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       589.97929
_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 0.71158 0.87524 0.15769 1.00000
  K2 K 0.28842 0.12476 0.84231 1.00000
  K3 K 0.21158 0.12476 0.34231 1.00000
  K4 K 0.78842 0.87524 0.65769 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  C1 C 0.18345 0.76962 0.00551 1.00000
  C2 C 0.81655 0.23038 0.99449 1.00000
  C3 C 0.68345 0.23038 0.49449 1.00000
  C4 C 0.31655 0.76962 0.50551 1.00000
  C5 C 0.17882 0.78343 0.39600 1.00000
  C6 C 0.82118 0.21657 0.60400 1.00000
  C7 C 0.67882 0.21657 0.10400 1.00000
  C8 C 0.32118 0.78343 0.89600 1.00000
  S1 S 0.23796 0.65386 0.36207 1.00000
  S2 S 0.76204 0.34614 0.63793 1.00000
  S3 S 0.73796 0.34614 0.13793 1.00000
  S4 S 0.26204 0.65386 0.86207 1.00000
  S5 S 0.51133 0.62526 0.58740 1.00000
  S6 S 0.48867 0.37474 0.41260 1.00000
  S7 S 0.01133 0.37474 0.91260 1.00000
  S8 S 0.98867 0.62526 0.08740 1.00000
  O1 O 0.03452 0.88784 0.33588 1.00000
  O2 O 0.96548 0.11216 0.66412 1.00000
  O3 O 0.53452 0.11216 0.16412 1.00000
  O4 O 0.46548 0.88784 0.83588 1.00000
  O5 O 0.21787 0.86575 0.02879 1.00000
  O6 O 0.78213 0.13425 0.97121 1.00000
  O7 O 0.71787 0.13425 0.47121 1.00000
  O8 O 0.28213 0.86575 0.52879 1.00000

Get direct link