KErO2

Elasticity Data ELA

MP-ID: mp-7959 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

KErO2

MP-ID

mp-7959

Elements

Sites

Density

6.3721

g/cm³

Volume

62.11

Å³

Cell a

6.4800

Cell b

6.4800

Cell c

6.4800

α Angle

30.50

β Angle

30.50

γ Angle

30.50

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
14.35	6.1740	100.0	(1,1,1)
28.92	3.0870	34.4	(2,2,2)
30.67	2.9150	25.0	(1,0,0)
30.67	2.9150	12.5	(0,0,1)
31.82	2.8124	48.2	(1,0,1)
31.82	2.8124	24.1	(1,1,0)
36.09	2.4890	62.7	(2,1,1)
36.09	2.4890	31.4	(1,1,2)
39.02	2.3085	15.3	(2,2,1)
44.00	2.0580	3.1	(3,3,3)
46.07	1.9703	13.3	(3,2,2)
46.07	1.9703	6.6	(2,2,3)
50.07	1.8217	10.6	(3,3,2)
50.07	1.8217	21.3	(3,2,3)
53.79	1.7042	9.8	(1,-1,0)
53.79	1.7042	19.5	(1,0,-1)
55.98	1.6428	6.3	(2,0,1)
55.98	1.6428	6.3	(2,1,0)
55.98	1.6428	6.3	(1,0,2)
58.86	1.5689	10.8	(4,3,3)
58.86	1.5689	5.4	(3,3,4)
59.93	1.5435	5.3	(4,4,4)
62.23	1.4920	8.0	(3,1,2)
62.23	1.4920	8.0	(3,2,1)

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Energy Properties

Formation Energy/atom

-3.13804

eV/atom

Energy/atom

-7.03680

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0602

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.963

Direct Gap

Yes

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

83.580

GPa

G_VRH

49.484

GPa

Young's Modulus E

123.984

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.689

Vickers Hardness Est.

7.616

GPa

Ductility

Ductile

Anisotropy

0.813

Lame λ

50.591

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

0.8130

Homogeneous Poisson ν

0.2530

Homogeneity

0.2530

Related Tasks

Related computation task IDs (6)

aaabnvio aaadsrpr aaaemghs aaaenhuy aaafjigm aaagbmun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7959

Reference Citation

The crystal structure and related material properties of KErO2 were obtained from the Materials Project database (MP-ID: mp-7959, 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_KErO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47999549
_cell_length_b   6.47999549
_cell_length_c   6.47999459
_cell_angle_alpha   30.49552334
_cell_angle_beta   30.49552334
_cell_angle_gamma   30.49552870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KErO2
_chemical_formula_sum   'K1 Er1 O2'
_cell_volume   62.11477904
_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
  Er  Er1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.77176693  0.77176693  0.77176693  1.0
  O  O3  1  0.22823307  0.22823307  0.22823307  1.0

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