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K2MgVS4

Alexandria ALEX

Alex-ID: agm004770174 · Space group: Fddd (#70)

Basic Information

Formula
K2MgVS4
Alex-ID
agm004770174
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
456.42
ų
Cell a
5.8411
Å
Cell b
7.2508
Å
Cell c
12.1308
Å
α angle
84.44
°
β angle
76.07
°
γ angle
66.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgVS4
K
4.00 · 25.0%
Mg
2.00 · 12.5%
V
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-1.4475
eV/atom
Corrected total energy
-82.0154
eV
Raw total energy
-76.7077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0856
eV
DOS at Fermi level
6.7860
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

K3VS4 K5(VS3)2 K(V3S4)3 MgS

Computed at

2022-07-17 04:22:35.751464

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: agm004770174).

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 agm004770174
data_agm004770174
_cell_length_a     5.84107
_cell_length_b     7.25079
_cell_length_c     12.13080
_cell_angle_alpha  84.43513
_cell_angle_beta   76.06897
_cell_angle_gamma  66.24740
_cell_volume       456.41671
_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 0.18008 0.00000 0.63984 1.00000
  K2 K 0.81992 0.00000 0.36016 1.00000
  K3 K 0.56992 0.50000 0.86016 1.00000
  K4 K 0.93008 0.50000 0.13984 1.00000
  Mg1 Mg 0.75000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  V1 V 0.25000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32171 0.80266 0.10576 1.00000
  S2 S 0.23013 0.19734 0.89424 1.00000
  S3 S 0.87563 0.80266 0.89424 1.00000
  S4 S 0.57253 0.19734 0.10576 1.00000
  S5 S 0.42829 0.69734 0.39424 1.00000
  S6 S 0.51987 0.30266 0.60576 1.00000
  S7 S 0.87437 0.69734 0.60576 1.00000
  S8 S 0.17747 0.30266 0.39424 1.00000
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