KYb(PO3)3

High-Entropy Materials HEA

MP-ID: mp-3295026 · Space group: P-6c2 (#188)

Materials Project API

Basic Information

Formula

KYb(PO3)3

MP-ID

mp-3295026

Elements

Sites

Density

3.6559

g/cm³

Volume

407.92

Å³

Cell a

6.7573

Cell b

6.7573

Cell c

10.3157

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6c2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
15.14	5.8520	51.8	(1,0,-1,0)
15.14	5.8520	25.9	(1,-1,0,0)
17.19	5.1578	2.4	(0,0,0,2)
22.98	3.8694	100.0	(1,0,-1,2)
26.38	3.3787	15.1	(2,-1,-1,0)
27.78	3.2108	14.5	(2,-1,-1,1)
30.55	2.9260	15.0	(2,0,-2,0)
31.66	2.8263	24.9	(1,1,-2,2)
31.66	2.8263	49.8	(2,-1,-1,2)
34.79	2.5789	9.8	(0,0,0,4)
35.27	2.5450	18.3	(2,0,-2,2)
38.13	2.3599	8.3	(1,0,-1,4)
40.80	2.2119	5.9	(2,1,-3,0)
40.80	2.2119	11.9	(3,-1,-2,0)
41.77	2.1627	1.7	(3,-1,-2,1)
44.18	2.0500	21.3	(2,-1,-1,4)
44.57	2.0328	4.8	(2,1,-3,2)
44.57	2.0328	9.6	(3,-1,-2,2)
46.56	1.9507	16.3	(3,0,-3,0)
46.96	1.9347	16.2	(2,0,-2,4)
49.99	1.8246	8.2	(3,0,-3,2)
49.99	1.8246	4.1	(3,-3,0,2)
54.30	1.6893	3.1	(4,-2,-2,0)
54.67	1.6789	21.7	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-2.50466

eV/atom

Energy/atom

-11.31228

eV/atom

Energy above Hull

0.2535

eV/atom

Uncorrected Energy

-11.3123

eV/atom

Volume/atom

14.57

Å³

c/a Ratio

1.5266

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.214

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.075%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9106

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295026

Reference Citation

The crystal structure and related material properties of KYb(PO3)3 were obtained from the Materials Project database (MP-ID: mp-3295026, 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_KYb(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75733143
_cell_length_b   6.75733161
_cell_length_c   10.31568028
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999448
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYb(PO3)3
_chemical_formula_sum   'K2 Yb2 P6 O18'
_cell_volume   407.92374128
_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  0.66666700  0.33333300  0.50000000  1.0
  K  K1  1  0.66666700  0.33333300  0.00000000  1.0
  Yb  Yb2  1  0.33333300  0.66666700  0.50000000  1.0
  Yb  Yb3  1  0.33333300  0.66666700  0.00000000  1.0
  P  P4  1  0.72770758  0.76894884  0.25000000  1.0
  P  P5  1  0.23105116  0.95875774  0.25000000  1.0
  P  P6  1  0.04124226  0.27229242  0.25000000  1.0
  P  P7  1  0.04124226  0.76894884  0.75000000  1.0
  P  P8  1  0.23105116  0.27229242  0.75000000  1.0
  P  P9  1  0.72770758  0.95875774  0.75000000  1.0
  O  O10  1  0.05631170  0.39197700  0.37343668  1.0
  O  O11  1  0.60802300  0.94368830  0.62656332  1.0
  O  O12  1  0.60802300  0.66433470  0.37343668  1.0
  O  O13  1  0.33566530  0.94368830  0.37343668  1.0
  O  O14  1  0.60802300  0.66433470  0.12656332  1.0
  O  O15  1  0.33566530  0.94368830  0.12656332  1.0
  O  O16  1  0.05631170  0.39197700  0.12656332  1.0
  O  O17  1  0.33566530  0.39197700  0.87343668  1.0
  O  O18  1  0.05631170  0.66433470  0.87343668  1.0
  O  O19  1  0.05631170  0.66433470  0.62656332  1.0
  O  O20  1  0.80633696  0.77193759  0.75000000  1.0
  O  O21  1  0.96559864  0.19366304  0.75000000  1.0
  O  O22  1  0.22806241  0.03440136  0.75000000  1.0
  O  O23  1  0.22806241  0.19366304  0.25000000  1.0
  O  O24  1  0.96559864  0.77193759  0.25000000  1.0
  O  O25  1  0.80633696  0.03440136  0.25000000  1.0
  O  O26  1  0.60802300  0.94368830  0.87343668  1.0
  O  O27  1  0.33566530  0.39197700  0.62656332  1.0

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