PuRe2
传统材料 TRAMP-ID: mp-1103797 · Space group: P6_3/mmc (#194)
Basic Information
Formula
PuRe2
MP-ID
mp-1103797
Elements
2
Sites
12
Density
19.0020
g/cm³
Volume
215.47
ų
Cell a
5.6083
Å
Cell b
5.6083
Å
Cell c
7.9570
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.58
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.39 | 4.1544 | 2.1 | (1,-1,0,1) |
| 21.53 | 4.1278 | 4.1 | (1,0,-1,1) |
| 22.35 | 3.9785 | 11.8 | (0,0,0,2) |
| 29.08 | 3.0705 | 1.3 | (1,0,-1,2) |
| 31.92 | 2.8040 | 36.3 | (2,-1,-1,0) |
| 32.20 | 2.7796 | 17.7 | (1,1,-2,0) |
| 36.91 | 2.4355 | 6.0 | (2,-2,0,0) |
| 37.24 | 2.4142 | 11.3 | (2,0,-2,0) |
| 38.65 | 2.3294 | 29.9 | (1,-1,0,3) |
| 38.66 | 2.3289 | 50.8 | (2,-2,0,1) |
| 38.73 | 2.3247 | 59.7 | (1,0,-1,3) |
| 38.99 | 2.3102 | 100.0 | (2,0,-2,1) |
| 39.31 | 2.2920 | 45.4 | (2,-1,-1,2) |
| 39.55 | 2.2786 | 22.3 | (1,1,-2,2) |
| 43.57 | 2.0772 | 11.2 | (2,-2,0,2) |
| 43.87 | 2.0639 | 21.4 | (2,0,-2,2) |
| 45.60 | 1.9893 | 3.4 | (0,0,0,4) |
| 49.49 | 1.8416 | 10.0 | (1,-1,0,4) |
| 49.56 | 1.8393 | 19.9 | (1,0,-1,4) |
| 50.97 | 1.7915 | 1.2 | (3,-2,-1,1) |
| 51.17 | 1.7851 | 1.2 | (3,-1,-2,1) |
| 51.50 | 1.7746 | 1.3 | (2,1,-3,1) |
| 56.69 | 1.6237 | 3.6 | (3,-3,0,0) |
| 56.74 | 1.6224 | 10.6 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.32274
eV/atom
Energy/atom
-63.40312
eV/atom
Energy above Hull
0.3227
eV/atom
Uncorrected Energy
-12.7296
eV/atom
Volume/atom
17.96
ų
c/a Ratio
1.4188
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0433
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
Re · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103797
Reference Citation
The crystal structure and related material properties of PuRe2 were obtained from the Materials Project database (MP-ID: mp-1103797, 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_PuRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60829180
_cell_length_b 5.60829180
_cell_length_c 7.95704100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.57851767
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuRe2
_chemical_formula_sum 'Pu4 Re8'
_cell_volume 215.46764576
_cell_formula_units_Z 4
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 0.66666000 0.33334000 0.60335200 1.0
Pu Pu1 1 0.33334000 0.66666000 0.39664800 1.0
Pu Pu2 1 0.33334000 0.66666000 0.10335200 1.0
Pu Pu3 1 0.66666000 0.33334000 0.89664800 1.0
Re Re4 1 0.00000000 0.00000000 0.50000000 1.0
Re Re5 1 0.00000000 0.00000000 0.00000000 1.0
Re Re6 1 0.17346600 0.34683100 0.75000000 1.0
Re Re7 1 0.17247900 0.82752100 0.75000000 1.0
Re Re8 1 0.65316900 0.82653400 0.75000000 1.0
Re Re9 1 0.82653400 0.65316900 0.25000000 1.0
Re Re10 1 0.82752100 0.17247900 0.25000000 1.0
Re Re11 1 0.34683100 0.17346600 0.25000000 1.0
