K2PuO4

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025158 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

K2PuO4

MP-ID

mp-1025158

Elements

Sites

Density

5.3189

g/cm³

Volume

120.57

Å³

Cell a

7.2156

Cell b

7.2156

Cell c

7.2156

α Angle

145.40

β Angle

145.40

γ Angle

49.74

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
13.53	6.5464	97.1	(1,1,-1)
21.79	4.0781	100.0	(1,0,0)
27.25	3.2732	9.8	(2,2,-2)
29.18	3.0600	92.0	(2,1,-1)
29.43	3.0346	57.7	(0,0,1)
32.52	2.7532	24.7	(1,1,0)
40.35	2.2353	27.0	(3,2,-2)
40.54	2.2254	5.9	(2,2,-1)
41.38	2.1822	14.1	(3,3,-3)
42.11	2.1458	31.2	(1,-1,1)
44.43	2.0390	21.0	(2,0,0)
47.90	1.8989	26.6	(1,0,1)
50.88	1.7945	8.1	(3,1,-1)
51.59	1.7717	20.1	(3,3,-2)
52.06	1.7569	37.8	(2,1,0)
53.44	1.7146	8.2	(4,3,-3)
56.20	1.6366	4.5	(4,4,-4)
59.74	1.5480	17.7	(3,2,-1)
60.51	1.5300	17.4	(4,2,-2)
61.07	1.5173	9.7	(0,0,2)
62.87	1.4781	7.5	(1,1,1)
64.71	1.4405	8.0	(4,4,-3)
65.66	1.4221	5.3	(2,-1,1)
68.05	1.3778	7.7	(5,4,-4)

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Energy Properties

Formation Energy/atom

-2.67723

eV/atom

Energy/atom

-7.93330

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0117

eV/atom

Volume/atom

17.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016590

μB/Å³

Elastic Properties

K_VRH

53.382

GPa

G_VRH

28.851

GPa

Young's Modulus E

73.340

GPa

Poisson Ratio ν

0.271

Pugh Ratio K/G

1.850

Vickers Hardness Est.

3.959

GPa

Ductility

Brittle

Anisotropy

1.418

Lame λ

34.148

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.838%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2289

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4180

Homogeneous Poisson ν

0.2710

Homogeneity

0.2710

Related Tasks

Related computation task IDs (5)

aaadodzh aaadvuhf aaaemcbj aaaeqcod aaafbbzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025158

Reference Citation

The crystal structure and related material properties of K2PuO4 were obtained from the Materials Project database (MP-ID: mp-1025158, 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_K2PuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21557154
_cell_length_b   7.21557154
_cell_length_c   7.21557154
_cell_angle_alpha   145.39940866
_cell_angle_beta   145.39940866
_cell_angle_gamma   49.73971193
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PuO4
_chemical_formula_sum   'K2 Pu1 O4'
_cell_volume   120.56728603
_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  0.35129624  0.35129624  -0.00000000  1.0
  K  K1  1  0.64870376  0.64870376  0.00000000  1.0
  Pu  Pu2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.14496386  0.14496386  0.00000000  1.0
  O  O4  1  0.85503614  0.85503614  0.00000000  1.0
  O  O5  1  0.50000000  0.00000000  0.50000000  1.0
  O  O6  1  0.00000000  0.50000000  0.50000000  1.0

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