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K2V9CrS16

Alexandria ALEX

Alex-ID: agm020536731 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
K2V9CrS16
Alex-ID
agm020536731
Elements
4
Sites
28
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
476.52
ų
Cell a
8.5120
Å
Cell b
3.3051
Å
Cell c
17.4265
Å
α angle
90.00
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2V9CrS16
K
2.00 · 7.1%
V
9.00 · 32.1%
Cr
1.00 · 3.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.3697
eV/atom
Corrected total energy
-198.2847
eV
Raw total energy
-187.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.8780
Total magnetisation
0.5536
μB

Additional Information

Prototype ID

AB2C9D16_1_spg10

Decomposition

K3Cr11S18 K(V3S4)3 K3VS4 V2S3

Computed at

2025-02-03 06:24:36

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: agm020536731).

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 agm020536731
data_agm020536731
_cell_length_a     8.51197
_cell_length_b     3.30514
_cell_length_c     17.42650
_cell_angle_alpha  90.00000
_cell_angle_beta   103.59768
_cell_angle_gamma  90.00000
_cell_volume       476.52307
_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 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  V1 V 0.64836 0.50000 0.29060 1.00000
  V2 V 0.14566 0.00000 0.79017 1.00000
  V3 V 0.85434 0.00000 0.20983 1.00000
  V4 V 0.35164 0.50000 0.70940 1.00000
  V5 V 0.34777 0.50000 0.35331 1.00000
  V6 V 0.84256 0.00000 0.84994 1.00000
  V7 V 0.15744 0.00000 0.15006 1.00000
  V8 V 0.65223 0.50000 0.64669 1.00000
  V9 V 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  S1 S 0.26544 0.50000 0.08389 1.00000
  S2 S 0.76778 0.00000 0.58495 1.00000
  S3 S 0.23222 0.00000 0.41505 1.00000
  S4 S 0.73456 0.50000 0.91611 1.00000
  S5 S 0.08223 0.50000 0.24148 1.00000
  S6 S 0.57976 0.00000 0.73948 1.00000
  S7 S 0.42024 0.00000 0.26052 1.00000
  S8 S 0.91777 0.50000 0.75852 1.00000
  S9 S 0.66228 0.50000 0.16064 1.00000
  S10 S 0.15941 0.00000 0.66054 1.00000
  S11 S 0.84059 0.00000 0.33946 1.00000
  S12 S 0.33772 0.50000 0.83936 1.00000
  S13 S 0.60545 0.50000 0.42640 1.00000
  S14 S 0.10045 0.00000 0.92705 1.00000
  S15 S 0.89955 0.00000 0.07295 1.00000
  S16 S 0.39455 0.50000 0.57360 1.00000
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