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K3V2Ni3S8

Alexandria ALEX

Alex-ID: agm009299170 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K3V2Ni3S8
Alex-ID
agm009299170
Elements
4
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
785.45
ų
Cell a
11.9958
Å
Cell b
11.9958
Å
Cell c
14.0994
Å
α angle
63.27
°
β angle
63.27
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3V2Ni3S8
K
6.00 · 18.8%
V
4.00 · 12.5%
Ni
6.00 · 18.8%
S
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2556
eV/atom
Corrected total energy
-184.0078
eV
Raw total energy
-173.3924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.5358
Total magnetisation
5.8534
μB

Additional Information

Prototype ID

A2B3C3D8_2_spg15

Decomposition

K3V2Ni3S8

Computed at

2024-09-22 15:30:51.297324

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: agm009299170).

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 agm009299170
data_agm009299170
_cell_length_a     11.99575
_cell_length_b     11.99575
_cell_length_c     14.09938
_cell_angle_alpha  63.27414
_cell_angle_beta   63.27414
_cell_angle_gamma  25.87244
_cell_volume       785.44943
_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 0.74080 0.66696 0.39449 1.00000
  K2 K 0.33304 0.25920 0.10551 1.00000
  K3 K 0.25920 0.33304 0.60551 1.00000
  K4 K 0.66696 0.74080 0.89449 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  K6 K 0.00000 0.00000 0.50000 1.00000
  V1 V 0.15980 0.59968 0.27076 1.00000
  V2 V 0.40032 0.84020 0.22924 1.00000
  V3 V 0.84020 0.40032 0.72924 1.00000
  V4 V 0.59968 0.15980 0.77076 1.00000
  Ni1 Ni 0.27596 0.72404 0.25000 1.00000
  Ni2 Ni 0.72404 0.27596 0.75000 1.00000
  Ni3 Ni 0.89777 0.33906 0.22920 1.00000
  Ni4 Ni 0.66094 0.10223 0.27080 1.00000
  Ni5 Ni 0.10223 0.66094 0.77080 1.00000
  Ni6 Ni 0.33906 0.89777 0.72920 1.00000
  S1 S 0.95485 0.87680 0.35758 1.00000
  S2 S 0.12320 0.04515 0.14242 1.00000
  S3 S 0.04515 0.12320 0.64242 1.00000
  S4 S 0.87680 0.95485 0.85758 1.00000
  S5 S 0.48026 0.44086 0.16544 1.00000
  S6 S 0.55914 0.51974 0.33456 1.00000
  S7 S 0.51974 0.55914 0.83456 1.00000
  S8 S 0.44086 0.48026 0.66544 1.00000
  S9 S 0.88450 0.81397 0.17832 1.00000
  S10 S 0.18603 0.11550 0.32168 1.00000
  S11 S 0.11550 0.18603 0.82168 1.00000
  S12 S 0.81397 0.88450 0.67832 1.00000
  S13 S 0.72216 0.67471 0.12520 1.00000
  S14 S 0.32529 0.27784 0.37480 1.00000
  S15 S 0.27784 0.32529 0.87480 1.00000
  S16 S 0.67471 0.72216 0.62520 1.00000
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