K(OsO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675028 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

K(OsO3)2

MP-ID

mp-675028

Elements

Sites

Density

6.5505

g/cm³

Volume

261.39

Å³

Cell a

7.1817

Cell b

7.1819

Cell c

7.1819

α Angle

59.91

β Angle

59.91

γ Angle

59.91

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
15.10	5.8680	53.0	(1,1,1)
15.13	5.8572	100.0	(0,1,0)
15.13	5.8571	50.0	(1,0,0)
24.79	3.5909	1.2	(1,2,1)
29.16	3.0629	13.1	(1,2,2)
29.16	3.0629	13.1	(2,1,2)
29.16	3.0629	13.1	(2,2,1)
29.19	3.0598	28.6	(1,2,0)
29.19	3.0598	28.6	(0,2,1)
29.19	3.0598	28.6	(2,1,0)
29.20	3.0583	14.7	(1,1,-1)
29.20	3.0583	14.7	(1,-1,1)
29.20	3.0583	14.7	(1,-1,-1)
30.47	2.9340	38.0	(2,2,2)
30.52	2.9286	37.9	(0,0,2)
30.52	2.9286	37.9	(0,2,0)
30.53	2.9285	37.9	(2,0,0)
35.37	2.5374	14.2	(0,2,2)
35.37	2.5374	28.5	(2,2,0)
38.63	2.3310	3.3	(2,2,3)
38.63	2.3310	3.3	(2,3,2)
38.63	2.3310	3.3	(3,2,2)
38.66	2.3290	3.0	(1,1,3)
38.66	2.3290	3.0	(1,3,1)

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Energy Properties

Formation Energy/atom

-1.62381

eV/atom

Energy/atom

-7.54313

eV/atom

Energy above Hull

0.0321

eV/atom

Uncorrected Energy

-17.6806

eV/atom

Volume/atom

14.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8850

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.584

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (1)

aaagbfqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675028

Reference Citation

The crystal structure and related material properties of K(OsO3)2 were obtained from the Materials Project database (MP-ID: mp-675028, 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_K(OsO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18173346
_cell_length_b   7.18185445
_cell_length_c   7.18185604
_cell_angle_alpha   59.90841691
_cell_angle_beta   59.90794823
_cell_angle_gamma   59.90794629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(OsO3)2
_chemical_formula_sum   'K2 Os4 O12'
_cell_volume   261.38535630
_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  0.71860058  0.71856885  0.71856930  1.0
  K  K1  1  0.46622640  0.46622311  0.46622293  1.0
  Os  Os2  1  0.12519947  0.12520135  0.62486062  1.0
  Os  Os3  1  0.62485549  0.12520566  0.12520552  1.0
  Os  Os4  1  0.12519953  0.62486091  0.12520124  1.0
  Os  Os5  1  0.12478540  0.12479571  0.12479577  1.0
  O  O6  1  0.19171524  0.81515158  0.81515148  1.0
  O  O7  1  0.81515734  0.19170647  0.81516075  1.0
  O  O8  1  0.81515704  0.81516053  0.19170670  1.0
  O  O9  1  0.19645271  0.19646050  0.80655333  1.0
  O  O10  1  0.06168734  0.44768190  0.44768172  1.0
  O  O11  1  0.44768321  0.06168961  0.44767794  1.0
  O  O12  1  0.80654442  0.19645924  0.19645936  1.0
  O  O13  1  0.19645265  0.80655334  0.19646052  1.0
  O  O14  1  0.06662980  0.06663423  0.43554113  1.0
  O  O15  1  0.44768321  0.44767808  0.06168953  1.0
  O  O16  1  0.43554203  0.06663192  0.06663182  1.0
  O  O17  1  0.06663014  0.43554099  0.06663433  1.0

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