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KSO4

Elasticity Data ELA

MP-ID: mp-7622 · Space group: P-1 (#2)

Basic Information

Formula
KSO4
MP-ID
mp-7622
Elements
3
Sites
12
Density
2.2676
g/cm³
Volume
197.95
ų
Cell a
5.1618
Å
Cell b
5.8569
Å
Cell c
7.0273
Å
α Angle
104.92
°
β Angle
104.23
°
γ Angle
91.83
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.74 5.6300 2.1 (0,1,0)
17.74 5.0002 32.1 (0,1,-1)
17.82 4.9774 13.7 (1,0,0)
22.61 3.9328 4.5 (1,-1,0)
23.49 3.7877 5.8 (0,1,1)
23.79 3.7403 62.6 (1,1,-1)
25.06 3.5540 80.0 (1,1,0)
25.16 3.5399 15.2 (1,0,1)
26.24 3.3968 79.7 (1,-1,-1)
26.63 3.3475 100.0 (1,-1,1)
27.23 3.2755 57.7 (0,0,2)
27.50 3.2436 1.7 (0,1,-2)
28.41 3.1421 3.3 (1,0,-2)
29.68 3.0098 15.0 (1,1,-2)
30.95 2.8893 24.4 (0,2,-1)
31.79 2.8150 21.7 (0,2,0)
32.72 2.7373 4.2 (1,1,1)
35.04 2.5609 16.0 (2,0,-1)
35.27 2.5444 1.6 (0,1,2)
35.37 2.5376 33.4 (1,-1,-2)
35.75 2.5116 12.7 (1,2,-1)
35.92 2.5001 5.2 (0,2,-2)
36.13 2.4862 6.5 (1,-2,1)
36.60 2.4555 8.6 (1,0,2)
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Energy Properties

Formation Energy/atom
-1.79141
eV/atom
Energy/atom
-5.96817
eV/atom
Energy above Hull
0.1475
eV/atom
Uncorrected Energy
-5.6582
eV/atom
Volume/atom
16.50
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.572
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
21.988
GPa
GVRH
11.300
GPa
Young's Modulus E
28.942
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.946
Vickers Hardness Est.
0.792
GPa
Ductility
Brittle
Anisotropy
1.396
Lame λ
14.455
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3960
Homogeneous Poisson ν
0.2810
Debye Temperature
469.8
K
Sound Velocity
2,487.4
m/s
Homogeneity
0.2810

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7622
Reference Citation

The crystal structure and related material properties of KSO4 were obtained from the Materials Project database (MP-ID: mp-7622, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_KSO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16179800
_cell_length_b   5.85688792
_cell_length_c   7.02734470
_cell_angle_alpha   104.92323592
_cell_angle_beta   104.23463971
_cell_angle_gamma   91.82962400
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSO4
_chemical_formula_sum   'K2 S2 O8'
_cell_volume   197.95099919
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.40819700  0.19323700  0.27940600  1.0
  K  K1  1  0.59180300  0.80676300  0.72059400  1.0
  S  S2  1  0.09239400  0.28649600  0.75138300  1.0
  S  S3  1  0.90760600  0.71350400  0.24861700  1.0
  O  O4  1  0.22863000  0.12605800  0.86198600  1.0
  O  O5  1  0.77137000  0.87394200  0.13801400  1.0
  O  O6  1  0.81740400  0.19622100  0.63494400  1.0
  O  O7  1  0.18259600  0.80377900  0.36505600  1.0
  O  O8  1  0.92649800  0.46481900  0.07097900  1.0
  O  O9  1  0.07350200  0.53518100  0.92902100  1.0
  O  O10  1  0.74964400  0.60216600  0.35187800  1.0
  O  O11  1  0.25035600  0.39783400  0.64812200  1.0
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