PuNi3
Traditional Materials TRAMP-ID: mp-636403 · Space group: R-3m (#166)
Basic Information
Formula
PuNi3
MP-ID
mp-636403
Elements
2
Sites
12
Density
11.8080
g/cm³
Volume
177.23
ų
Cell a
8.7315
Å
Cell b
8.7315
Å
Cell c
8.7315
Å
α Angle
33.15
°
β Angle
33.15
°
γ Angle
33.15
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.73 | 8.2441 | 7.2 | (1,1,1) |
| 20.90 | 4.2506 | 31.8 | (1,0,0) |
| 21.56 | 4.1220 | 13.4 | (2,2,2) |
| 25.17 | 3.5384 | 4.1 | (2,1,1) |
| 27.43 | 3.2515 | 2.3 | (2,2,1) |
| 32.58 | 2.7480 | 1.5 | (3,3,3) |
| 32.76 | 2.7336 | 66.7 | (3,2,2) |
| 35.73 | 2.5130 | 40.0 | (3,3,2) |
| 36.05 | 2.4911 | 64.1 | (1,0,-1) |
| 37.72 | 2.3846 | 2.0 | (2,0,1) |
| 42.04 | 2.1492 | 38.7 | (1,1,-1) |
| 42.11 | 2.1457 | 4.0 | (4,3,3) |
| 42.40 | 2.1320 | 100.0 | (3,2,1) |
| 42.54 | 2.1253 | 7.5 | (2,0,0) |
| 43.93 | 2.0610 | 10.3 | (4,4,4) |
| 44.48 | 2.0370 | 8.4 | (2,2,0) |
| 45.49 | 1.9939 | 10.6 | (4,4,3) |
| 45.89 | 1.9775 | 6.0 | (3,1,1) |
| 49.38 | 1.8457 | 3.9 | (4,3,2) |
| 49.50 | 1.8413 | 2.7 | (3,3,1) |
| 51.67 | 1.7692 | 4.1 | (4,2,2) |
| 52.57 | 1.7408 | 3.1 | (5,4,4) |
| 55.75 | 1.6488 | 4.3 | (5,5,5) |
| 56.27 | 1.6349 | 12.1 | (5,5,4) |
Energy Properties
Formation Energy/atom
-0.12532
eV/atom
Energy/atom
-8.14491
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.1449
eV/atom
Volume/atom
14.77
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
14.3455
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.080950
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.806
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-636403
Reference Citation
The crystal structure and related material properties of PuNi3 were obtained from the Materials Project database (MP-ID: mp-636403, 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_PuNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73149206
_cell_length_b 8.73149206
_cell_length_c 8.73149198
_cell_angle_alpha 33.15407708
_cell_angle_beta 33.15407708
_cell_angle_gamma 33.15407469
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuNi3
_chemical_formula_sum 'Pu3 Ni9'
_cell_volume 177.22526483
_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 0.14261300 0.14261300 0.14261300 1.0
Pu Pu1 1 0.00000000 0.00000000 0.00000000 1.0
Pu Pu2 1 0.85738700 0.85738700 0.85738700 1.0
Ni Ni3 1 0.41751800 0.41751800 0.91846000 1.0
Ni Ni4 1 0.41751800 0.91846000 0.41751800 1.0
Ni Ni5 1 0.66736600 0.66736600 0.66736600 1.0
Ni Ni6 1 0.58248200 0.58248200 0.08154000 1.0
Ni Ni7 1 0.91846000 0.41751800 0.41751800 1.0
Ni Ni8 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni9 1 0.58248200 0.08154000 0.58248200 1.0
Ni Ni10 1 0.33263400 0.33263400 0.33263400 1.0
Ni Ni11 1 0.08154000 0.58248200 0.58248200 1.0
