KYO2

Elasticity Data ELA

MP-ID: mp-8409 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

KYO2

MP-ID

mp-8409

Elements

Sites

Density

4.1457

g/cm³

Volume

64.09

Å³

Cell a

6.5076

Cell b

6.5076

Cell c

6.5076

α Angle

30.80

β Angle

30.80

γ Angle

30.80

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
14.30	6.1941	75.2	(1,1,1)
28.83	3.0971	40.7	(2,2,2)
30.24	2.9553	18.6	(1,0,0)
31.40	2.8492	81.3	(1,1,0)
35.68	2.5163	100.0	(2,1,1)
35.68	2.5163	50.0	(1,1,2)
38.62	2.3313	4.3	(2,2,1)
45.68	1.9861	11.2	(3,2,2)
45.68	1.9861	5.6	(2,2,3)
49.68	1.8351	45.9	(3,3,2)
52.98	1.7283	15.2	(1,-1,0)
52.98	1.7283	30.3	(1,0,-1)
55.18	1.6647	4.4	(2,0,1)
55.18	1.6647	8.7	(2,1,0)
58.46	1.5788	20.1	(4,3,3)
59.71	1.5485	6.8	(4,4,4)
61.44	1.5092	18.5	(3,2,1)
61.44	1.5092	9.2	(2,1,3)
62.23	1.4919	1.8	(1,-1,1)
62.90	1.4777	7.5	(2,0,0)
62.90	1.4777	3.8	(0,0,2)
63.20	1.4712	6.7	(4,4,3)
65.52	1.4246	21.3	(2,2,0)
72.50	1.3038	2.5	(3,1,3)

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Energy Properties

Formation Energy/atom

-3.07538

eV/atom

Energy/atom

-7.45947

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6091

eV/atom

Volume/atom

16.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.974

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

78.584

GPa

G_VRH

46.437

GPa

Young's Modulus E

116.386

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.692

Vickers Hardness Est.

7.206

GPa

Ductility

Ductile

Anisotropy

0.832

Lame λ

47.626

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

0.8320

Homogeneous Poisson ν

0.2530

Debye Temperature

533.8

Sound Velocity

3,717.0

m/s

Homogeneity

0.2530

Related Tasks

Related computation task IDs (7)

aaabngtq aaacmxgs aaaemeew aaaenmgn aaafakct aaafcawd aaagbntn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8409

Reference Citation

The crystal structure and related material properties of KYO2 were obtained from the Materials Project database (MP-ID: mp-8409, 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_KYO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50763216
_cell_length_b   6.50763216
_cell_length_c   6.50763187
_cell_angle_alpha   30.80194167
_cell_angle_beta   30.80194167
_cell_angle_gamma   30.80194517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYO2
_chemical_formula_sum   'K1 Y1 O2'
_cell_volume   64.08857186
_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
  Y  Y1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.22872689  0.22872689  0.22872689  1.0
  O  O3  1  0.77127311  0.77127311  0.77127311  1.0

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