Basic Information
Formula
Pu2InNi2
MP-ID
mp-640458
Elements
3
Sites
10
Density
12.8055
g/cm³
Volume
186.78
ų
Cell a
7.3246
Å
Cell b
7.3246
Å
Cell c
3.4816
Å
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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.12 | 5.1793 | 3.3 | (1,1,0) |
| 24.30 | 3.6623 | 5.6 | (2,0,0) |
| 25.59 | 3.4815 | 7.7 | (0,0,1) |
| 27.22 | 3.2757 | 37.1 | (2,1,0) |
| 30.95 | 2.8894 | 13.3 | (1,1,1) |
| 34.64 | 2.5896 | 8.2 | (2,2,0) |
| 35.58 | 2.5233 | 31.9 | (2,0,1) |
| 37.71 | 2.3857 | 100.0 | (2,1,1) |
| 38.88 | 2.3162 | 41.1 | (3,1,0) |
| 49.80 | 1.8312 | 3.8 | (4,0,0) |
| 51.44 | 1.7765 | 11.0 | (4,1,0) |
| 52.13 | 1.7546 | 1.4 | (3,2,1) |
| 52.57 | 1.7408 | 12.2 | (0,0,2) |
| 53.04 | 1.7264 | 9.0 | (3,3,0) |
| 56.16 | 1.6378 | 4.8 | (4,2,0) |
| 56.81 | 1.6207 | 4.5 | (4,0,1) |
| 58.31 | 1.5824 | 18.7 | (4,1,1) |
| 58.73 | 1.5722 | 1.1 | (2,0,2) |
| 59.79 | 1.5467 | 16.9 | (3,3,1) |
| 60.20 | 1.5372 | 9.1 | (2,1,2) |
| 64.50 | 1.4447 | 2.7 | (2,2,2) |
| 67.28 | 1.3916 | 16.2 | (3,1,2) |
| 69.05 | 1.3601 | 3.0 | (5,2,0) |
| 70.98 | 1.3279 | 5.6 | (5,1,1) |
Energy Properties
Formation Energy/atom
0.62854
eV/atom
Energy/atom
-8.13052
eV/atom
Energy above Hull
0.7304
eV/atom
Uncorrected Energy
-8.1305
eV/atom
Volume/atom
18.68
ų
c/a Ratio
0.4753
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0764
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pu · 0.400
Element Family
Actinide
Solute Fraction
0.600
Interstitial Fraction
0.000
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
1.4229
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.593%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2913
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.040
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640458
Reference Citation
The crystal structure and related material properties of Pu2InNi2 were obtained from the Materials Project database (MP-ID: mp-640458, 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_Pu2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32458800
_cell_length_b 7.32458800
_cell_length_c 3.48154500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2InNi2
_chemical_formula_sum 'Pu4 In2 Ni4'
_cell_volume 186.78345962
_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 0.66534800 0.16534800 0.50000000 1.0
Pu Pu1 1 0.16534800 0.33465200 0.50000000 1.0
Pu Pu2 1 0.83465200 0.66534800 0.50000000 1.0
Pu Pu3 1 0.33465200 0.83465200 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni6 1 0.36737300 0.13262700 0.00000000 1.0
Ni Ni7 1 0.86737300 0.36737300 0.00000000 1.0
Ni Ni8 1 0.63262700 0.86737300 0.00000000 1.0
Ni Ni9 1 0.13262700 0.63262700 0.00000000 1.0
