KScO2

Elasticity Data ELA

MP-ID: mp-8188 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

KScO2

MP-ID

mp-8188

Elements

Sites

Density

3.5111

g/cm³

Volume

54.89

Å³

Cell a

6.3847

Cell b

6.3847

Cell c

6.3847

α Angle

29.22

β Angle

29.22

γ Angle

29.22

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
14.50	6.1078	12.2	(1,1,1)
29.24	3.0539	22.7	(2,2,2)
33.58	2.6687	21.1	(1,0,1)
33.58	2.6687	10.6	(1,1,0)
37.76	2.3826	100.0	(2,1,1)
40.65	2.2197	1.3	(2,1,2)
44.50	2.0359	1.1	(3,3,3)
47.64	1.9089	2.6	(2,3,2)
47.64	1.9089	1.3	(3,2,2)
51.63	1.7702	17.9	(3,2,3)
51.63	1.7702	8.9	(3,3,2)
57.19	1.6106	18.0	(1,-1,0)
57.19	1.6106	9.0	(1,0,-1)
60.45	1.5315	7.9	(3,4,3)
60.45	1.5315	3.9	(4,3,3)
60.65	1.5270	3.5	(4,4,4)
65.52	1.4246	2.0	(1,3,2)
65.52	1.4246	6.0	(3,1,2)
65.52	1.4246	4.0	(3,2,1)
67.98	1.3789	1.3	(0,2,0)
67.98	1.3789	2.7	(2,0,0)
70.59	1.3344	3.9	(2,0,2)
70.59	1.3344	3.9	(0,2,2)
70.59	1.3344	3.9	(2,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-3.09314

eV/atom

Energy/atom

-7.43308

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.3701

eV/atom

Volume/atom

13.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.624

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

95.827

GPa

G_VRH

57.465

GPa

Young's Modulus E

143.675

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.668

Vickers Hardness Est.

8.761

GPa

Ductility

Ductile

Anisotropy

0.642

Lame λ

57.517

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

0.6420

Homogeneous Poisson ν

0.2500

Debye Temperature

766.0

Sound Velocity

4,491.4

m/s

Homogeneity

0.2500

Related Tasks

Related computation task IDs (7)

aaacmzsc aaadmjud aaaemsmu aaaemzpv aaafasvv aaafsrfo aaagbnrp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8188

Reference Citation

The crystal structure and related material properties of KScO2 were obtained from the Materials Project database (MP-ID: mp-8188, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_KScO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38467952
_cell_length_b   6.38467975
_cell_length_c   6.38468009
_cell_angle_alpha   29.22282407
_cell_angle_beta   29.22282304
_cell_angle_gamma   29.22282865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScO2
_chemical_formula_sum   'K1 Sc1 O2'
_cell_volume   54.88562235
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.77382971  0.77382971  0.77382971  1.0
  O  O3  1  0.22617029  0.22617029  0.22617029  1.0

Get direct link