K3YbOs2O9

High-Entropy Materials HEA

MP-ID: mp-3292742 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3YbOs2O9

MP-ID

mp-3292742

Elements

Sites

Density

6.1355

g/cm³

Volume

441.03

Å³

Cell a

5.9478

Cell b

5.9478

Cell c

14.3958

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
18.29	4.8498	100.0	(1,0,-1,1)
21.21	4.1888	46.0	(1,0,-1,2)
24.74	3.5989	4.0	(0,0,0,4)
25.37	3.5111	2.2	(1,0,-1,3)
30.05	2.9739	94.5	(2,-1,-1,0)
30.30	2.9502	67.4	(1,0,-1,4)
35.41	2.5352	3.2	(2,0,-2,1)
35.41	2.5352	6.4	(2,-2,0,1)
35.73	2.5132	24.8	(1,0,-1,5)
37.07	2.4249	2.5	(2,0,-2,2)
37.07	2.4249	1.3	(2,-2,0,2)
37.48	2.3993	2.6	(0,0,0,6)
39.30	2.2925	1.9	(1,1,-2,4)
39.30	2.2925	3.7	(2,-1,-1,4)
43.19	2.0944	13.1	(2,0,-2,4)
43.19	2.0944	26.1	(2,-2,0,4)
47.10	1.9293	6.3	(3,-1,-2,1)
47.10	1.9293	6.3	(3,-2,-1,1)
47.36	1.9195	5.3	(2,0,-2,5)
47.36	1.9195	10.5	(2,-2,0,5)
47.61	1.9099	2.8	(1,0,-1,7)
48.44	1.8793	5.7	(3,-1,-2,2)
48.44	1.8793	5.7	(3,-2,-1,2)
48.77	1.8673	7.9	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-1.88612

eV/atom

Energy/atom

-16.17328

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1733

eV/atom

Volume/atom

14.70

Å³

c/a Ratio

2.4204

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0141

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.689%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1083

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfixy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292742

Reference Citation

The crystal structure and related material properties of K3YbOs2O9 were obtained from the Materials Project database (MP-ID: mp-3292742, 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_K3YbOs2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94775797
_cell_length_b   5.94775715
_cell_length_c   14.39575021
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998859
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3YbOs2O9
_chemical_formula_sum   'K6 Yb2 Os4 O18'
_cell_volume   441.03341933
_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  0.00000000  0.00000000  0.25000000  1.0
  K  K1  1  0.00000000  0.00000000  0.75000000  1.0
  K  K2  1  0.33333300  0.66666700  0.39288447  1.0
  K  K3  1  0.66666700  0.33333300  0.60711553  1.0
  K  K4  1  0.66666700  0.33333300  0.89288447  1.0
  K  K5  1  0.33333300  0.66666700  0.10711553  1.0
  Yb  Yb6  1  0.00000000  0.00000000  0.50000000  1.0
  Yb  Yb7  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os8  1  0.66666700  0.33333300  0.34951805  1.0
  Os  Os9  1  0.33333300  0.66666700  0.65048195  1.0
  Os  Os10  1  0.33333300  0.66666700  0.84951805  1.0
  Os  Os11  1  0.66666700  0.33333300  0.15048195  1.0
  O  O12  1  0.52938652  0.47061348  0.25000000  1.0
  O  O13  1  0.52938652  0.05877103  0.25000000  1.0
  O  O14  1  0.94122897  0.47061348  0.25000000  1.0
  O  O15  1  0.47061348  0.52938652  0.75000000  1.0
  O  O16  1  0.47061348  0.94122897  0.75000000  1.0
  O  O17  1  0.05877103  0.52938652  0.75000000  1.0
  O  O18  1  0.35737689  0.17868894  0.41143190  1.0
  O  O19  1  0.82131106  0.17868894  0.41143190  1.0
  O  O20  1  0.82131106  0.64262311  0.41143190  1.0
  O  O21  1  0.64262311  0.82131106  0.58856810  1.0
  O  O22  1  0.17868894  0.82131106  0.58856810  1.0
  O  O23  1  0.17868894  0.35737689  0.58856810  1.0
  O  O24  1  0.64262311  0.82131106  0.91143190  1.0
  O  O25  1  0.17868894  0.82131106  0.91143190  1.0
  O  O26  1  0.17868894  0.35737689  0.91143190  1.0
  O  O27  1  0.35737689  0.17868894  0.08856810  1.0
  O  O28  1  0.82131106  0.17868894  0.08856810  1.0
  O  O29  1  0.82131106  0.64262311  0.08856810  1.0

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