KSO2F

弹性数据 ELA

MP-ID: mp-6560 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

KSO2F

MP-ID

mp-6560

Elements

Sites

Density

2.1824

g/cm³

Volume

185.90

Å³

Cell a

5.8160

Cell b

4.7090

Cell c

7.1513

α Angle

71.65

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.04	6.7878	2.5	(0,0,1)
19.86	4.4697	5.7	(0,1,0)
20.11	4.4165	8.4	(1,0,1)
25.13	3.5440	46.2	(1,1,0)
25.28	3.5229	100.0	(1,1,1)
26.26	3.3939	78.0	(0,0,2)
27.55	3.2381	4.1	(0,1,2)
30.50	2.9313	50.8	(1,0,2)
30.75	2.9080	30.3	(2,0,0)
31.25	2.8622	11.6	(1,1,-1)
31.63	2.8291	33.1	(1,1,2)
33.53	2.6730	9.3	(2,0,1)
36.88	2.4375	2.7	(2,1,0)
36.98	2.4306	10.3	(2,1,1)
38.23	2.3543	41.3	(0,2,1)
38.53	2.3367	3.6	(0,1,3)
40.36	2.2349	4.2	(0,2,0)
40.87	2.2083	7.5	(2,0,2)
41.16	2.1930	15.8	(1,1,-2)
41.37	2.1822	2.0	(1,2,1)
41.45	2.1782	26.1	(2,1,-1)
41.65	2.1682	17.4	(1,1,3)
41.75	2.1636	9.4	(2,1,2)
42.89	2.1087	5.1	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.18045

eV/atom

Energy/atom

-5.59631

eV/atom

Energy above Hull

0.0188

eV/atom

Uncorrected Energy

-5.2291

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

1.2296

Electronic Properties

Metallic

Non-metal

Band Gap

3.997

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

17.575

GPa

G_VRH

8.399

GPa

Young's Modulus E

21.735

GPa

Poisson Ratio ν

0.294

Pugh Ratio K/G

2.093

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.928

Lame λ

11.976

GPa

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.000

Elasticity Features

ELA

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9280

Homogeneous Poisson ν

0.2940

Debye Temperature

384.2

Sound Velocity

2,189.6

m/s

Homogeneity

0.2940

Related Tasks

Related computation task IDs (6)

aaabmpkl aaacmxlt aaadsqgb aaaeagxz aaaenhvv aaafjist

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6560

Reference Citation

The crystal structure and related material properties of KSO2F were obtained from the Materials Project database (MP-ID: mp-6560, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_KSO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81599700
_cell_length_b   4.70904400
_cell_length_c   7.15126178
_cell_angle_alpha   71.65419885
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSO2F
_chemical_formula_sum   'K2 S2 O4 F2'
_cell_volume   185.90262058
_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  0.75000000  0.84352800  0.28936100  1.0
  K  K1  1  0.25000000  0.15647200  0.71063900  1.0
  S  S2  1  0.75000000  0.60055300  0.81537900  1.0
  S  S3  1  0.25000000  0.39944700  0.18462100  1.0
  O  O4  1  0.53978000  0.66545600  0.69241700  1.0
  O  O5  1  0.03978000  0.33454400  0.30758300  1.0
  O  O6  1  0.46022000  0.33454400  0.30758300  1.0
  O  O7  1  0.96022000  0.66545600  0.69241700  1.0
  F  F8  1  0.25000000  0.80895200  0.11703000  1.0
  F  F9  1  0.75000000  0.19104800  0.88296900  1.0

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