Basic Information
Formula
Pu2InPt2
MP-ID
mp-640470
Elements
3
Sites
10
Density
14.5315
g/cm³
Volume
226.94
ų
Cell a
7.7521
Å
Cell b
7.7521
Å
Cell c
3.7764
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
Yes
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 |
|---|---|---|---|
| 16.17 | 5.4816 | 11.0 | (1,1,0) |
| 22.94 | 3.8761 | 5.5 | (2,0,0) |
| 25.70 | 3.4669 | 1.1 | (2,1,0) |
| 32.67 | 2.7408 | 5.7 | (2,2,0) |
| 33.12 | 2.7049 | 19.5 | (2,0,1) |
| 35.14 | 2.5539 | 100.0 | (2,1,1) |
| 36.66 | 2.4514 | 33.3 | (3,1,0) |
| 42.02 | 2.1501 | 6.7 | (3,2,0) |
| 44.04 | 2.0562 | 1.4 | (3,1,1) |
| 46.88 | 1.9380 | 5.5 | (4,0,0) |
| 48.19 | 1.8882 | 12.7 | (0,0,2) |
| 48.41 | 1.8802 | 6.7 | (4,1,0) |
| 48.74 | 1.8684 | 4.1 | (3,2,1) |
| 49.91 | 1.8272 | 8.2 | (3,3,0) |
| 51.17 | 1.7852 | 1.3 | (1,1,2) |
| 52.81 | 1.7334 | 2.3 | (4,2,0) |
| 54.02 | 1.6975 | 1.2 | (2,0,2) |
| 54.52 | 1.6831 | 13.7 | (4,1,1) |
| 55.90 | 1.6448 | 4.3 | (3,3,1) |
| 59.44 | 1.5549 | 2.1 | (2,2,2) |
| 62.04 | 1.4959 | 14.6 | (3,1,2) |
| 65.83 | 1.4187 | 3.6 | (3,2,2) |
| 66.27 | 1.4103 | 7.1 | (5,1,1) |
| 68.47 | 1.3704 | 2.9 | (4,4,0) |
Energy Properties
Formation Energy/atom
-0.55080
eV/atom
Energy/atom
-9.42626
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-60.6685
eV/atom
Volume/atom
22.69
ų
c/a Ratio
0.4871
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
20.3321
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.089590
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
6.5960
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.433%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4472
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.685
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-640470
Reference Citation
The crystal structure and related material properties of Pu2InPt2 were obtained from the Materials Project database (MP-ID: mp-640470, 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_Pu2InPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75211851
_cell_length_b 7.75211851
_cell_length_c 3.77634734
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu2InPt2
_chemical_formula_sum 'Pu4 In2 Pt4'
_cell_volume 226.94088262
_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 0.67301351 0.17301351 0.50000000 1.0
Pu Pu1 1 0.17301351 0.32698649 0.50000000 1.0
Pu Pu2 1 0.32698649 0.82698649 0.50000000 1.0
Pu Pu3 1 0.82698649 0.67301351 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
Pt Pt6 1 0.86983381 0.36983381 -0.00000000 1.0
Pt Pt7 1 0.63016619 0.86983381 -0.00000000 1.0
Pt Pt8 1 0.13016619 0.63016619 0.00000000 1.0
Pt Pt9 1 0.36983381 0.13016619 0.00000000 1.0
