Pu2Ni2Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-640051 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Pu2Ni2Sn

MP-ID

mp-640051

Elements

Sites

Density

12.1105

g/cm³

Volume

198.57

Å³

Cell a

7.3105

Cell b

7.3105

Cell c

3.7155

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
17.15	5.1693	1.1	(1,1,0)
23.95	3.7155	9.4	(0,0,1)
24.35	3.6553	11.4	(2,0,0)
27.28	3.2694	33.9	(2,1,0)
29.61	3.0170	9.4	(1,1,1)
34.42	2.6057	62.1	(2,0,1)
34.71	2.5847	16.2	(2,2,0)
36.61	2.4545	100.0	(2,1,1)
38.96	2.3118	34.6	(3,1,0)
44.69	2.0276	5.8	(3,2,0)
49.04	1.8578	16.5	(0,0,2)
51.54	1.7731	20.2	(4,1,0)
53.15	1.7231	7.0	(3,3,0)
55.48	1.6561	2.6	(2,0,2)
56.28	1.6347	2.5	(4,2,0)
57.02	1.6152	9.7	(2,1,2)
57.60	1.6002	26.6	(4,1,1)
59.10	1.5632	19.5	(3,3,1)
61.47	1.5085	6.5	(2,2,2)
64.33	1.4481	16.1	(3,1,2)
68.50	1.3697	3.2	(3,2,2)
69.03	1.3606	1.5	(4,3,1)
70.39	1.3376	11.2	(5,1,1)
73.24	1.2923	1.3	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.13327

eV/atom

Energy/atom

-9.14241

eV/atom

Energy above Hull

0.0139

eV/atom

Uncorrected Energy

-44.7265

eV/atom

Volume/atom

19.86

Å³

c/a Ratio

0.5082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.2157

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.101810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pu · 0.400

Element Family

Actinide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.7621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.231%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3173

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.760

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.459

Family

Pu-rich Multi-Component

Matrix Element

Pu · 0.400

Related Tasks

Related computation task IDs (5)

aaadmxfb aaadrmnf aaaetzsk aaaevyur aaafcdoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640051

Reference Citation

The crystal structure and related material properties of Pu2Ni2Sn were obtained from the Materials Project database (MP-ID: mp-640051, 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_Pu2Ni2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31050913
_cell_length_b   7.31050913
_cell_length_c   3.71551981
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2Ni2Sn
_chemical_formula_sum   'Pu4 Ni4 Sn2'
_cell_volume   198.57054548
_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
  Pu  Pu0  1  0.17991620  0.32008380  0.50000000  1.0
  Pu  Pu1  1  0.67991620  0.17991620  0.50000000  1.0
  Pu  Pu2  1  0.82008380  0.67991620  0.50000000  1.0
  Pu  Pu3  1  0.32008380  0.82008380  0.50000000  1.0
  Ni  Ni4  1  0.12053697  0.62053697  0.00000000  1.0
  Ni  Ni5  1  0.62053697  0.87946303  -0.00000000  1.0
  Ni  Ni6  1  0.37946303  0.12053697  0.00000000  1.0
  Ni  Ni7  1  0.87946303  0.37946303  -0.00000000  1.0
  Sn  Sn8  1  -0.00000000  0.00000000  -0.00000000  1.0
  Sn  Sn9  1  0.50000000  0.50000000  -0.00000000  1.0

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