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KMnVS3

Alexandria ALEX

Alex-ID: agm005035499 · Space group: P2_1/m (#11)

Basic Information

Formula
KMnVS3
Alex-ID
agm005035499
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
237.89
ų
Cell a
3.4576
Å
Cell b
8.1300
Å
Cell c
9.6219
Å
α angle
118.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnVS3
K
2.00 · 16.7%
Mn
2.00 · 16.7%
V
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.2491
eV/atom
Corrected total energy
-78.5349
eV
Raw total energy
-74.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.8740
Total magnetisation
4.9674
μB

Additional Information

Prototype ID

ABCD3_587_spg11

Decomposition

K(MnS)3 MnS K2MnVS4 K(V3S4)3

Computed at

2022-07-10 01:03:10.685497

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: agm005035499).

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 agm005035499
data_agm005035499
_cell_length_a     3.45762
_cell_length_b     8.13000
_cell_length_c     9.62189
_cell_angle_alpha  118.41325
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.89403
_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 0.25000 0.24627 0.24463 1.00000
  K2 K 0.75000 0.75373 0.75537 1.00000
  Mn1 Mn 0.25000 0.67087 0.10607 1.00000
  Mn2 Mn 0.75000 0.32913 0.89393 1.00000
  V1 V 0.25000 0.13064 0.62654 1.00000
  V2 V 0.75000 0.86936 0.37346 1.00000
  S1 S 0.75000 0.87598 0.13074 1.00000
  S2 S 0.25000 0.12402 0.86926 1.00000
  S3 S 0.25000 0.80242 0.49821 1.00000
  S4 S 0.75000 0.19758 0.50179 1.00000
  S5 S 0.75000 0.52789 0.17537 1.00000
  S6 S 0.25000 0.47211 0.82463 1.00000
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