K8AsO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095551 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

K8AsO3

MP-ID

mp-1095551

Elements

Sites

Density

2.1994

g/cm³

Volume

328.96

Å³

Cell a

6.9032

Cell b

6.9032

Cell c

6.9032

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 24)

2θ	d (Å)	I	hkl
12.82	6.9032	2.3	(1,0,0)
18.17	4.8813	12.3	(1,1,0)
22.31	3.9855	22.4	(1,1,1)
25.81	3.4516	26.4	(2,0,0)
28.92	3.0872	16.9	(2,1,0)
31.75	2.8182	5.2	(2,1,1)
36.83	2.4406	100.0	(2,2,0)
39.15	2.3011	6.0	(2,2,1)
41.36	2.1830	2.1	(3,1,0)
43.48	2.0814	10.2	(3,1,1)
45.52	1.9928	5.5	(2,2,2)
49.40	1.8449	4.5	(3,2,1)
53.07	1.7258	14.5	(4,0,0)
54.83	1.6743	7.4	(4,1,0)
56.56	1.6271	2.5	(4,1,1)
58.26	1.5837	3.6	(3,3,1)
59.93	1.5436	5.8	(4,2,0)
61.56	1.5064	3.7	(4,2,1)
66.34	1.4091	25.8	(4,2,2)
67.89	1.3806	3.7	(5,0,0)
69.42	1.3538	2.0	(5,1,0)
70.94	1.3285	2.6	(5,1,1)
73.94	1.2819	5.2	(5,2,0)
78.36	1.2203	7.2	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.87368

eV/atom

Energy/atom

-3.25410

eV/atom

Energy above Hull

0.1633

eV/atom

Uncorrected Energy

-3.0824

eV/atom

Volume/atom

27.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003050

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

0.000

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

41.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1313

smaller = more stable mixing

VEC

1.917

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

0.451

Family

K-rich Multi-Component

Matrix Element

K · 0.667

Related Tasks

Related computation task IDs (2)

aaadbqqf aaaduyrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095551

Reference Citation

The crystal structure and related material properties of K8AsO3 were obtained from the Materials Project database (MP-ID: mp-1095551, 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_K8AsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90314700
_cell_length_b   6.90314700
_cell_length_c   6.90314700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K8AsO3
_chemical_formula_sum   'K8 As1 O3'
_cell_volume   328.95869105
_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  0.26543100  0.26543100  0.26543100  1.0
  K  K1  1  0.73456900  0.73456900  0.26543100  1.0
  K  K2  1  0.73456900  0.26543100  0.73456900  1.0
  K  K3  1  0.26543100  0.73456900  0.73456900  1.0
  K  K4  1  0.26543100  0.26543100  0.73456900  1.0
  K  K5  1  0.73456900  0.73456900  0.73456900  1.0
  K  K6  1  0.73456900  0.26543100  0.26543100  1.0
  K  K7  1  0.26543100  0.73456900  0.26543100  1.0
  As  As8  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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