Basic Information
Formula
Np(SiRu)2
MP-ID
mp-3106
Elements
3
Sites
5
Density
9.8263
g/cm³
Volume
83.70
ų
Cell a
4.1776
Å
Cell b
4.1776
Å
Cell c
5.6329
Å
α Angle
111.77
°
β Angle
111.77
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 23.22 | 3.8301 | 56.5 | (1,0,0) |
| 30.26 | 2.9540 | 2.7 | (1,-1,0) |
| 35.35 | 2.5391 | 20.9 | (1,0,1) |
| 35.35 | 2.5391 | 20.9 | (1,0,-2) |
| 35.70 | 2.5152 | 100.0 | (1,-1,1) |
| 37.50 | 2.3981 | 17.0 | (0,0,2) |
| 43.32 | 2.0888 | 38.0 | (2,0,-1) |
| 49.72 | 1.8338 | 2.0 | (1,-2,0) |
| 49.72 | 1.8338 | 14.1 | (2,1,-1) |
| 52.49 | 1.7434 | 12.4 | (1,0,2) |
| 57.10 | 1.6131 | 16.1 | (2,-1,1) |
| 57.10 | 1.6131 | 5.4 | (2,1,-3) |
| 58.61 | 1.5751 | 14.1 | (2,0,1) |
| 58.61 | 1.5751 | 4.7 | (2,0,-3) |
| 62.93 | 1.4770 | 6.3 | (2,-2,0) |
| 62.93 | 1.4770 | 6.3 | (2,2,-2) |
| 66.50 | 1.4060 | 13.4 | (1,1,2) |
| 66.50 | 1.4060 | 4.5 | (1,1,-4) |
| 68.03 | 1.3781 | 2.4 | (3,0,-1) |
| 70.34 | 1.3385 | 5.3 | (2,1,1) |
| 70.34 | 1.3385 | 2.6 | (2,-1,-3) |
| 70.34 | 1.3385 | 2.6 | (2,1,-4) |
| 72.61 | 1.3021 | 2.4 | (1,0,3) |
| 74.29 | 1.2767 | 1.3 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.85263
eV/atom
Energy/atom
-31.13679
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.1368
eV/atom
Volume/atom
16.74
ų
c/a Ratio
1.3484
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.7394
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.044670
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
5.1854
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.664%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3069
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.213
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3106
Reference Citation
The crystal structure and related material properties of Np(SiRu)2 were obtained from the Materials Project database (MP-ID: mp-3106, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Np(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17755976
_cell_length_b 4.17755997
_cell_length_c 5.63286146
_cell_angle_alpha 111.76621315
_cell_angle_beta 111.76621224
_cell_angle_gamma 90.00000723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(SiRu)2
_chemical_formula_sum 'Np1 Si2 Ru2'
_cell_volume 83.70257970
_cell_formula_units_Z 1
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 -0.00000000 -0.00000000 -0.00000000 1.0
Si Si1 1 0.63177987 0.63177987 0.26355874 1.0
Si Si2 1 0.36822013 0.36822013 0.73644126 1.0
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1.0
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1.0
