KHO

Elasticity Data ELA

MP-ID: mp-626785 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

KHO

MP-ID

mp-626785

Elements

Sites

Density

2.3103

g/cm³

Volume

80.65

Å³

Cell a

5.5393

Cell b

3.9730

Cell c

5.5393

α Angle

90.00

β Angle

41.42

γ Angle

90.00

Space Group

Cmc2_1

Point Group

mm2

Crystal System

Orthorhombic

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
24.29	3.6649	7.7	(1,0,0)
28.31	3.1528	25.1	(1,1,1)
33.26	2.6938	100.0	(1,1,0)
34.62	2.5911	24.0	(2,0,1)
34.62	2.5907	34.0	(2,0,2)
41.61	2.1703	37.1	(2,1,1)
41.62	2.1701	7.8	(2,1,2)
45.67	1.9865	16.8	(0,2,0)
46.35	1.9590	17.0	(1,0,-1)
52.39	1.7464	2.9	(1,2,0)
55.20	1.6640	7.4	(2,1,0)
55.21	1.6637	17.4	(3,1,2)
58.25	1.5839	3.2	(3,1,3)
58.55	1.5765	8.4	(2,2,1)
58.56	1.5764	11.9	(2,2,2)
59.12	1.5626	11.3	(3,0,1)
64.03	1.4541	3.3	(3,1,1)
67.10	1.3949	8.7	(1,2,-1)
67.65	1.3848	5.2	(4,0,3)
72.25	1.3077	1.8	(4,1,3)
73.05	1.2953	1.5	(4,0,4)
73.86	1.2831	1.8	(1,3,1)
76.48	1.2455	5.8	(1,3,0)
77.48	1.2319	5.8	(2,1,-1)

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Energy Properties

Formation Energy/atom

-1.54600

eV/atom

Energy/atom

-4.70417

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.5930

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.683

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

30.922

GPa

G_VRH

17.006

GPa

Young's Modulus E

43.114

GPa

Poisson Ratio ν

0.268

Pugh Ratio K/G

1.818

Vickers Hardness Est.

2.213

GPa

Ductility

Brittle

Anisotropy

0.222

Lame λ

19.585

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2220

Homogeneous Poisson ν

0.2680

Homogeneity

0.2680

Related Tasks

Related computation task IDs (7)

aaabmkau aaaclsfn aaadwfms aaaemtks aaaepbmr aaafbjrx aaagbnlh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-626785

Reference Citation

The crystal structure and related material properties of KHO were obtained from the Materials Project database (MP-ID: mp-626785, 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_KHO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53928278
_cell_length_b   3.97296462
_cell_length_c   5.53928278
_cell_angle_alpha   90.00000000
_cell_angle_beta   41.42294651
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHO
_chemical_formula_sum   'K2 H2 O2'
_cell_volume   80.65388522
_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  0.36090911  0.23944287  0.36090911  1.0
  K  K1  1  0.63909089  0.73944287  0.63909089  1.0
  H  H2  1  0.03189946  0.09633622  0.03189946  1.0
  H  H3  1  0.96810054  0.59633622  0.96810054  1.0
  O  O4  1  0.10279283  0.25880591  0.10279283  1.0
  O  O5  1  0.89720717  0.75880591  0.89720717  1.0

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