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K4MgS8

Alexandria ALEX

Alex-ID: agm097525697 · Space group: P1 (#1)

Basic Information

Formula
K4MgS8
Alex-ID
agm097525697
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
401.80
ų
Cell a
4.7057
Å
Cell b
9.6382
Å
Cell c
9.5411
Å
α angle
111.23
°
β angle
90.24
°
γ angle
94.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4MgS8
K
4.00 · 30.8%
Mg
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-1.0789
eV/atom
Corrected total energy
-53.0491
eV
Raw total energy
-47.7414
eV

Electronic Structure

Indirect band gap
0.8184
eV
Direct band gap
0.8674
eV
DOS at Fermi level
-0.1206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

K2S3 KS3 MgS

Computed at

2025-06-22 02:43:22

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: agm097525697).

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 agm097525697
data_agm097525697
_cell_length_a     4.70571
_cell_length_b     9.63820
_cell_length_c     9.54109
_cell_angle_alpha  111.23148
_cell_angle_beta   90.24480
_cell_angle_gamma  94.60601
_cell_volume       401.79827
_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 0.94658 0.86249 0.83422 1.00000
  K2 K 0.98474 0.02653 0.49811 1.00000
  K3 K 0.04277 0.38961 0.89345 1.00000
  K4 K 0.06740 0.49191 0.36878 1.00000
  Mg1 Mg 0.52350 0.13166 0.20858 1.00000
  S1 S 0.53379 0.30527 0.46071 1.00000
  S2 S 0.49882 0.10977 0.95328 1.00000
  S3 S 0.57586 0.72645 0.32101 1.00000
  S4 S 0.41891 0.72142 0.97624 1.00000
  S5 S 0.53235 0.34012 0.10515 1.00000
  S6 S 0.52200 0.23682 0.64662 1.00000
  S7 S 0.38362 0.85943 0.19328 1.00000
  S8 S 0.46965 0.79852 0.54055 1.00000
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