Cs2PuO4

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025208 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cs2PuO4

MP-ID

mp-1025208

Elements

Sites

Density

6.7098

g/cm³

Volume

142.01

Å³

Cell a

8.0602

Cell b

8.0602

Cell c

8.0602

α Angle

148.56

β Angle

148.56

γ Angle

45.06

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
11.89	7.4452	23.3	(1,1,-1)
21.20	4.1908	10.2	(1,0,0)
27.20	3.2788	100.0	(2,1,-1)
28.91	3.0882	49.2	(0,0,1)
31.36	2.8525	3.5	(1,1,0)
36.20	2.4817	14.0	(3,3,-3)
36.52	2.4605	6.8	(3,2,-2)
41.35	2.1837	23.9	(1,-1,1)
43.17	2.0954	4.1	(2,0,0)
46.92	1.9365	2.7	(1,0,1)
46.97	1.9345	20.6	(3,3,-2)
48.94	1.8613	2.4	(4,4,-4)
50.20	1.8175	38.2	(2,1,0)
56.10	1.6394	15.6	(4,2,-2)
56.33	1.6332	4.3	(3,2,-1)
57.84	1.5941	4.0	(4,4,-3)
59.77	1.5472	10.7	(5,4,-4)
59.90	1.5441	7.8	(0,0,2)
61.31	1.5119	1.4	(1,1,1)
65.94	1.4165	3.8	(5,3,-3)
66.99	1.3969	8.3	(3,0,0)
67.86	1.3811	8.8	(1,-1,2)
69.18	1.3579	1.0	(2,0,1)
72.03	1.3110	7.4	(3,3,-1)

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Energy Properties

Formation Energy/atom

-2.62964

eV/atom

Energy/atom

-7.82189

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4358

eV/atom

Volume/atom

20.29

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

0.014080

μB/Å³

Elastic Properties

K_VRH

36.666

GPa

G_VRH

19.028

GPa

Young's Modulus E

48.666

GPa

Poisson Ratio ν

0.279

Pugh Ratio K/G

1.927

Vickers Hardness Est.

2.202

GPa

Ductility

Brittle

Anisotropy

3.890

Lame λ

23.981

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

66.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2398

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

3.8900

Homogeneous Poisson ν

0.2790

Homogeneity

0.2790

Related Tasks

Related computation task IDs (5)

aaadofau aaadvthr aaaemfaz aaaeqepv aaafbawt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025208

Reference Citation

The crystal structure and related material properties of Cs2PuO4 were obtained from the Materials Project database (MP-ID: mp-1025208, 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_Cs2PuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06023885
_cell_length_b   8.06023885
_cell_length_c   8.06023885
_cell_angle_alpha   148.56228553
_cell_angle_beta   148.56228553
_cell_angle_gamma   45.05600033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2PuO4
_chemical_formula_sum   'Cs2 Pu1 O4'
_cell_volume   142.00527933
_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
  Cs  Cs0  1  0.34560638  0.34560638  -0.00000000  1.0
  Cs  Cs1  1  0.65439362  0.65439362  0.00000000  1.0
  Pu  Pu2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  O  O3  1  0.12711889  0.12711889  -0.00000000  1.0
  O  O4  1  0.87288111  0.87288111  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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