NpRe2
传统材料 TRAMP-ID: mp-1103459 · Space group: P6_3/mmc (#194)
Basic Information
Formula
NpRe2
MP-ID
mp-1103459
Elements
2
Sites
12
Density
18.7568
g/cm³
Volume
215.81
ų
Cell a
5.1698
Å
Cell b
5.1698
Å
Cell c
9.4007
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.81
°
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 |
|---|---|---|---|
| 27.45 | 3.2487 | 2.2 | (1,-1,0,2) |
| 27.64 | 3.2278 | 2.8 | (1,0,-1,2) |
| 34.71 | 2.5847 | 28.8 | (2,-1,-1,0) |
| 34.90 | 2.5706 | 32.2 | (1,-1,0,3) |
| 35.05 | 2.5603 | 66.5 | (1,0,-1,3) |
| 35.15 | 2.5534 | 14.0 | (1,1,-2,0) |
| 38.30 | 2.3502 | 37.3 | (0,0,0,4) |
| 39.80 | 2.2648 | 100.0 | (2,-1,-1,2) |
| 40.12 | 2.2476 | 3.9 | (2,-2,0,0) |
| 40.19 | 2.2437 | 48.7 | (1,1,-2,2) |
| 40.64 | 2.2202 | 10.1 | (2,0,-2,0) |
| 41.30 | 2.1860 | 31.9 | (2,-2,0,1) |
| 41.81 | 2.1608 | 59.1 | (2,0,-2,1) |
| 43.45 | 2.0827 | 3.2 | (1,-1,0,4) |
| 43.57 | 2.0772 | 6.4 | (1,0,-1,4) |
| 44.69 | 2.0277 | 5.6 | (2,-2,0,2) |
| 45.17 | 2.0075 | 9.6 | (2,0,-2,2) |
| 50.37 | 1.8116 | 1.9 | (2,0,-2,3) |
| 52.64 | 1.7388 | 1.1 | (2,-1,-1,4) |
| 52.78 | 1.7345 | 2.3 | (1,-1,0,5) |
| 52.88 | 1.7313 | 4.8 | (1,0,-1,5) |
| 57.07 | 1.6139 | 1.6 | (2,0,-2,4) |
| 57.79 | 1.5954 | 1.1 | (3,-2,-1,2) |
| 58.95 | 1.5668 | 4.6 | (0,0,0,6) |
Energy Properties
Formation Energy/atom
0.28483
eV/atom
Energy/atom
-62.33032
eV/atom
Energy above Hull
0.2848
eV/atom
Uncorrected Energy
-12.3275
eV/atom
Volume/atom
17.98
ų
c/a Ratio
1.8184
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4583
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.002120
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
0.433
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-1103459
Reference Citation
The crystal structure and related material properties of NpRe2 were obtained from the Materials Project database (MP-ID: mp-1103459, 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_NpRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16983130
_cell_length_b 5.16983130
_cell_length_c 9.40073400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.80556030
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpRe2
_chemical_formula_sum 'Np4 Re8'
_cell_volume 215.80538007
_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
Np Np0 1 0.66902000 0.33098000 0.55264700 1.0
Np Np1 1 0.33098000 0.66902000 0.44735300 1.0
Np Np2 1 0.33098000 0.66902000 0.05264700 1.0
Np Np3 1 0.66902000 0.33098000 0.94735300 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 0.16985100 0.33698600 0.75000000 1.0
Re Re7 1 0.16906700 0.83093300 0.75000000 1.0
Re Re8 1 0.66301400 0.83014900 0.75000000 1.0
Re Re9 1 0.83014900 0.66301400 0.25000000 1.0
Re Re10 1 0.83093300 0.16906700 0.25000000 1.0
Re Re11 1 0.33698600 0.16985100 0.25000000 1.0
