PmPu3
传统材料 TRAMP-ID: mp-1006164 · Space group: P6_3/mmc (#194)
Basic Information
Formula
PmPu3
MP-ID
mp-1006164
Elements
2
Sites
8
Density
12.5260
g/cm³
Volume
232.52
ų
Cell a
6.9535
Å
Cell b
6.9535
Å
Cell c
5.5531
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.71 | 6.0219 | 2.8 | (1,0,-1,0) |
| 21.77 | 4.0823 | 2.0 | (1,0,-1,1) |
| 25.62 | 3.4767 | 1.3 | (2,-1,-1,0) |
| 29.67 | 3.0109 | 15.6 | (2,0,-2,0) |
| 29.67 | 3.0109 | 7.8 | (2,-2,0,0) |
| 32.24 | 2.7766 | 25.4 | (0,0,0,2) |
| 33.87 | 2.6469 | 100.0 | (2,0,-2,1) |
| 42.95 | 2.1060 | 2.0 | (3,-1,-2,1) |
| 44.38 | 2.0412 | 16.0 | (2,0,-2,2) |
| 52.65 | 1.7384 | 19.4 | (4,-2,-2,0) |
| 58.54 | 1.5769 | 21.5 | (2,0,-2,3) |
| 61.61 | 1.5055 | 3.0 | (4,0,-4,0) |
| 63.10 | 1.4734 | 22.8 | (4,-2,-2,2) |
| 64.09 | 1.4530 | 10.8 | (4,0,-4,1) |
| 64.09 | 1.4530 | 5.4 | (4,-4,0,1) |
| 67.46 | 1.3883 | 3.2 | (0,0,0,4) |
| 71.25 | 1.3234 | 4.0 | (4,0,-4,2) |
| 75.40 | 1.2607 | 3.5 | (2,0,-2,4) |
| 82.61 | 1.1680 | 8.2 | (4,0,-4,3) |
| 85.28 | 1.1380 | 1.7 | (6,-2,-4,0) |
| 87.50 | 1.1149 | 14.4 | (6,-2,-4,1) |
Energy Properties
Formation Energy/atom
0.22701
eV/atom
Energy/atom
-71.92541
eV/atom
Energy above Hull
0.2270
eV/atom
Uncorrected Energy
-11.6615
eV/atom
Volume/atom
29.07
ų
c/a Ratio
0.7986
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
36.4386
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.156710
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.490
Family
Binary Alloy
Matrix Element
Pu · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1006164
Reference Citation
The crystal structure and related material properties of PmPu3 were obtained from the Materials Project database (MP-ID: mp-1006164, 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_PmPu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95344970
_cell_length_b 6.95344970
_cell_length_c 5.55309400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999717
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmPu3
_chemical_formula_sum 'Pm2 Pu6'
_cell_volume 232.52320701
_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
Pm Pm0 1 0.33333300 0.66666700 0.75000000 1.0
Pm Pm1 1 0.66666700 0.33333300 0.25000000 1.0
Pu Pu2 1 0.16230000 0.32460100 0.25000000 1.0
Pu Pu3 1 0.67539900 0.83770000 0.25000000 1.0
Pu Pu4 1 0.16230000 0.83770000 0.25000000 1.0
Pu Pu5 1 0.83770000 0.67539900 0.75000000 1.0
Pu Pu6 1 0.32460100 0.16230000 0.75000000 1.0
Pu Pu7 1 0.83770000 0.16230000 0.75000000 1.0
