K8PO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019801 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

K8PO3

MP-ID

mp-1019801

Elements

Sites

Density

2.0195

g/cm³

Volume

322.13

Å³

Cell a

6.8550

Cell b

6.8550

Cell c

6.8550

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
18.30	4.8472	1.2	(1,1,0)
22.46	3.9578	12.1	(1,1,1)
26.00	3.4275	50.2	(2,0,0)
29.13	3.0657	4.3	(2,1,0)
37.09	2.4236	100.0	(2,2,0)
39.43	2.2850	2.5	(2,2,1)
43.80	2.0669	4.8	(3,1,1)
45.86	1.9789	11.6	(2,2,2)
47.84	1.9012	2.3	(3,2,0)
53.47	1.7138	14.2	(4,0,0)
55.25	1.6626	3.2	(3,2,2)
58.71	1.5727	1.6	(3,3,1)
60.39	1.5328	13.2	(4,2,0)
66.86	1.3993	25.3	(4,2,2)
68.43	1.3710	2.1	(4,3,0)
71.52	1.3193	1.1	(5,1,1)
74.55	1.2730	3.7	(5,2,0)
79.01	1.2118	7.1	(4,4,0)
80.49	1.1933	1.2	(4,4,1)
83.41	1.1587	1.1	(5,3,1)
84.87	1.1425	5.0	(4,4,2)

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Energy Properties

Formation Energy/atom

-0.86062

eV/atom

Energy/atom

-3.30315

eV/atom

Energy above Hull

0.4231

eV/atom

Uncorrected Energy

-3.1314

eV/atom

Volume/atom

26.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.083

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.354%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1318

smaller = more stable mixing

VEC

2.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.380

Family

Interstitial Alloy

Matrix Element

K · 0.667

Related Tasks

Related computation task IDs (3)

aaacgboc aaadayox aaaduhtl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019801

Reference Citation

The crystal structure and related material properties of K8PO3 were obtained from the Materials Project database (MP-ID: mp-1019801, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_K8PO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85502100
_cell_length_b   6.85502100
_cell_length_c   6.85502100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K8PO3
_chemical_formula_sum   'K8 P1 O3'
_cell_volume   322.12643682
_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  0.26333000  0.26333000  0.26333000  1.0
  K  K1  1  0.73667000  0.73667000  0.26333000  1.0
  K  K2  1  0.73667000  0.26333000  0.73667000  1.0
  K  K3  1  0.26333000  0.73667000  0.73667000  1.0
  K  K4  1  0.26333000  0.26333000  0.73667000  1.0
  K  K5  1  0.73667000  0.73667000  0.73667000  1.0
  K  K6  1  0.73667000  0.26333000  0.26333000  1.0
  K  K7  1  0.26333000  0.73667000  0.26333000  1.0
  P  P8  1  0.00000000  0.00000000  0.00000000  1.0
  O  O9  1  0.00000000  0.50000000  0.50000000  1.0
  O  O10  1  0.50000000  0.50000000  0.00000000  1.0
  O  O11  1  0.50000000  0.00000000  0.50000000  1.0

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