Basic Information
Formula
PuGaNi
MP-ID
mp-1091393
Elements
3
Sites
9
Density
11.7574
g/cm³
Volume
157.79
ų
Cell a
6.7480
Å
Cell b
6.7524
Å
Cell c
4.0059
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.18
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 15.14 | 5.8510 | 8.0 | (1,-1,0,0) |
| 15.18 | 5.8374 | 7.6 | (0,1,-1,0) |
| 15.19 | 5.8336 | 7.9 | (1,0,-1,0) |
| 22.19 | 4.0059 | 63.1 | (0,0,0,1) |
| 26.40 | 3.3762 | 21.6 | (1,-2,1,0) |
| 26.42 | 3.3740 | 21.2 | (2,-1,-1,0) |
| 26.48 | 3.3661 | 21.0 | (1,1,-2,0) |
| 26.97 | 3.3054 | 9.4 | (1,-1,0,1) |
| 27.00 | 3.3029 | 9.5 | (0,1,-1,1) |
| 27.00 | 3.3022 | 9.6 | (1,0,-1,1) |
| 30.56 | 2.9255 | 34.4 | (2,-2,0,0) |
| 30.63 | 2.9187 | 33.8 | (0,2,-2,0) |
| 30.65 | 2.9168 | 34.3 | (2,0,-2,0) |
| 34.75 | 2.5816 | 89.1 | (1,-2,1,1) |
| 34.76 | 2.5806 | 87.9 | (2,-1,-1,1) |
| 34.81 | 2.5771 | 87.4 | (1,1,-2,1) |
| 38.09 | 2.3625 | 99.4 | (2,-2,0,1) |
| 38.15 | 2.3590 | 99.0 | (0,2,-2,1) |
| 38.17 | 2.3579 | 100.0 | (2,0,-2,1) |
| 40.81 | 2.2112 | 21.1 | (2,-3,1,0) |
| 40.83 | 2.2101 | 20.5 | (3,-2,-1,0) |
| 40.85 | 2.2089 | 20.2 | (1,-3,2,0) |
| 40.88 | 2.2073 | 20.9 | (3,-1,-2,0) |
| 40.94 | 2.2042 | 21.7 | (1,2,-3,0) |
Energy Properties
Formation Energy/atom
-0.25173
eV/atom
Energy/atom
-8.10045
eV/atom
Energy above Hull
0.0139
eV/atom
Uncorrected Energy
-37.1224
eV/atom
Volume/atom
17.53
ų
c/a Ratio
0.5936
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.9415
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.094690
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pu · 0.333
Element Family
Actinide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.0082
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.148%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2764
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.889
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1091393
Reference Citation
The crystal structure and related material properties of PuGaNi were obtained from the Materials Project database (MP-ID: mp-1091393, 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_PuGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74799292
_cell_length_b 6.75239379
_cell_length_c 4.00584994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.17557806
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuGaNi
_chemical_formula_sum 'Pu3 Ga3 Ni3'
_cell_volume 157.79258643
_cell_formula_units_Z 3
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 0.42736361 0.00106554 0.50000000 1.0
Pu Pu1 1 0.99854868 0.42569328 0.50000000 1.0
Pu Pu2 1 0.57270661 0.57267641 0.50000000 1.0
Ga Ga3 1 0.76670425 -0.00003357 0.00000000 1.0
Ga Ga4 1 0.00150455 0.76745130 0.00000000 1.0
Ga Ga5 1 0.23363825 0.23319769 -0.00000000 1.0
Ni Ni6 1 0.33361613 0.66763134 0.00000000 1.0
Ni Ni7 1 0.66752652 0.33341420 0.00000000 1.0
Ni Ni8 1 -0.00160760 -0.00109418 0.50000000 1.0
