KO3

弹性数据 ELA

MP-ID: mp-998913 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

KO3

MP-ID

mp-998913

Elements

Sites

Density

1.8491

g/cm³

Volume

78.21

Å³

Cell a

4.8192

Cell b

4.8192

Cell c

4.8192

α Angle

129.01

β Angle

104.74

γ Angle

96.67

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
20.49	4.3343	7.8	(1,0,0)
25.58	3.4823	7.0	(0,1,0)
26.28	3.3906	100.0	(0,0,1)
27.85	3.2038	49.9	(1,1,-1)
30.38	2.9424	6.8	(1,-1,1)
38.67	2.3287	49.8	(1,1,0)
40.12	2.2475	27.7	(1,0,1)
41.68	2.1671	15.6	(2,0,0)
43.64	2.0742	18.0	(1,-1,-1)
45.16	2.0077	3.3	(2,1,-1)
47.90	1.8990	5.6	(1,2,-1)
48.54	1.8757	8.2	(2,-1,1)
48.67	1.8710	1.8	(0,1,1)
51.54	1.7734	2.3	(1,-1,2)
52.56	1.7412	12.4	(0,2,0)
54.10	1.6953	2.3	(0,0,2)
57.53	1.6019	1.1	(2,2,-2)
57.79	1.5955	4.6	(2,1,0)
59.59	1.5515	8.9	(2,0,1)
61.92	1.4985	7.7	(1,1,1)
63.20	1.4712	2.4	(2,-2,2)
64.32	1.4484	5.2	(2,2,-1)
64.50	1.4448	1.7	(3,0,0)
64.61	1.4426	2.2	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.65483

eV/atom

Energy/atom

-4.64864

eV/atom

Energy above Hull

0.0933

eV/atom

Uncorrected Energy

-4.6486

eV/atom

Volume/atom

19.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.870

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012790

μB/Å³

Elastic Properties

K_VRH

14.064

GPa

G_VRH

5.756

GPa

Young's Modulus E

15.195

GPa

Poisson Ratio ν

0.320

Pugh Ratio K/G

2.443

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

9.880

Lame λ

10.227

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

9.8800

Homogeneous Poisson ν

0.3200

Homogeneity

0.3200

Related Tasks

Related computation task IDs (5)

aaaddadm aaadnydn aaadwolt aaaeojzj aaafxfkl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998913

Reference Citation

The crystal structure and related material properties of KO3 were obtained from the Materials Project database (MP-ID: mp-998913, 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_KO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81919148
_cell_length_b   4.81919148
_cell_length_c   4.81919148
_cell_angle_alpha   129.01328811
_cell_angle_beta   104.73967505
_cell_angle_gamma   96.66544355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KO3
_chemical_formula_sum   'K1 O3'
_cell_volume   78.21403644
_cell_formula_units_Z   1
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  0.48949900  0.48949900  0.00000000  1.0
  O  O1  1  0.88867600  0.08368000  0.80499600  1.0
  O  O2  1  0.96754100  0.96754100  0.00000000  1.0
  O  O3  1  0.27868400  0.08368000  0.19500400  1.0

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