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HEAS Data Platform · Materials Science Database

K2MgPS4

Alexandria ALEX

Alex-ID: agm004770169 · Space group: Fddd (#70)

Basic Information

Formula
K2MgPS4
Alex-ID
agm004770169
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
460.42
ų
Cell a
5.8940
Å
Cell b
7.3389
Å
Cell c
11.9903
Å
α angle
84.34
°
β angle
75.77
°
γ angle
66.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgPS4
K
4.00 · 25.0%
Mg
2.00 · 12.5%
P
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
-1.1397
eV/atom
Corrected total energy
-69.6719
eV
Raw total energy
-64.3642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.9067
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

K2PS3 MgS

Computed at

2022-07-17 04:00:26.394652

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: agm004770169).

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 agm004770169
data_agm004770169
_cell_length_a     5.89403
_cell_length_b     7.33888
_cell_length_c     11.99030
_cell_angle_alpha  84.33584
_cell_angle_beta   75.77187
_cell_angle_gamma  66.32413
_cell_volume       460.42287
_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 0.18050 0.00000 0.63900 1.00000
  K2 K 0.81950 0.00000 0.36100 1.00000
  K3 K 0.56950 0.50000 0.86100 1.00000
  K4 K 0.93050 0.50000 0.13900 1.00000
  Mg1 Mg 0.75000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32536 0.80582 0.10285 1.00000
  S2 S 0.23403 0.19418 0.89715 1.00000
  S3 S 0.86882 0.80582 0.89715 1.00000
  S4 S 0.57179 0.19418 0.10285 1.00000
  S5 S 0.42464 0.69418 0.39715 1.00000
  S6 S 0.51597 0.30582 0.60285 1.00000
  S7 S 0.88118 0.69418 0.60285 1.00000
  S8 S 0.17821 0.30582 0.39715 1.00000
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