KInO2

Elasticity Data ELA

MP-ID: mp-1018031 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

KInO2

MP-ID

mp-1018031

Elements

Sites

Density

5.3015

g/cm³

Volume

58.23

Å³

Cell a

3.3169

Cell b

3.3169

Cell c

6.4059

α Angle

74.99

β Angle

74.99

γ Angle

59.99

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
14.49	6.1127	100.0	(0,0,1)
29.22	3.0563	43.6	(0,0,2)
31.52	2.8381	10.1	(1,1,1)
31.53	2.8375	20.2	(1,0,0)
32.67	2.7412	28.2	(1,1,0)
32.67	2.7409	28.2	(1,0,1)
32.67	2.7409	28.2	(0,1,1)
36.92	2.4344	44.4	(1,1,2)
36.93	2.4339	88.7	(1,0,-1)
39.86	2.2614	3.4	(1,1,-1)
39.86	2.2614	6.8	(1,0,2)
44.46	2.0376	1.8	(0,0,3)
46.94	1.9358	6.7	(1,1,3)
46.95	1.9355	13.5	(1,0,-2)
50.97	1.7917	28.6	(1,0,3)
50.97	1.7916	14.3	(1,1,-2)
55.40	1.6584	12.9	(2,1,1)
55.40	1.6584	12.9	(1,2,1)
55.41	1.6581	12.9	(1,-1,0)
57.58	1.6006	5.5	(2,1,2)
57.59	1.6005	2.8	(2,1,0)
57.59	1.6005	2.8	(1,2,0)
57.60	1.6003	5.5	(1,-1,1)
59.83	1.5458	6.6	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.91103

eV/atom

Energy/atom

-5.35764

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9602

eV/atom

Volume/atom

14.56

Å³

c/a Ratio

1.9313

Electronic Properties

Metallic

Non-metal

Band Gap

2.078

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

86.691

GPa

G_VRH

43.643

GPa

Young's Modulus E

112.115

GPa

Poisson Ratio ν

0.284

Pugh Ratio K/G

1.986

Vickers Hardness Est.

5.159

GPa

Ductility

Brittle

Anisotropy

0.354

Lame λ

57.596

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3540

Homogeneous Poisson ν

0.2840

Debye Temperature

457.8

Sound Velocity

3,198.6

m/s

Homogeneity

0.2840

Related Tasks

Related computation task IDs (7)

aaadjprh aaadoayw aaaduusi aaaemtld aaaeomkx aaafxexk aaagbnjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018031

Reference Citation

The crystal structure and related material properties of KInO2 were obtained from the Materials Project database (MP-ID: mp-1018031, 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_KInO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31687247
_cell_length_b   3.31687214
_cell_length_c   6.40589733
_cell_angle_alpha   74.98688179
_cell_angle_beta   74.98688505
_cell_angle_gamma   59.98782925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KInO2
_chemical_formula_sum   'K1 In1 O2'
_cell_volume   58.23241491
_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  0.49999285  0.49999285  0.49998963  1.0
  In  In1  1  0.00000056  0.00000056  0.99998829  1.0
  O  O2  1  0.27124746  0.27124746  0.18623822  1.0
  O  O3  1  0.72875813  0.72875813  0.81375186  1.0

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