Basic Information
Formula
NpGa5Ni
MP-ID
mp-1025198
Elements
3
Sites
7
Density
8.8334
g/cm³
Volume
121.12
ų
Cell a
4.2498
Å
Cell b
4.2119
Å
Cell c
6.7666
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 13.08 | 6.7666 | 18.2 | (0,0,1) |
| 20.90 | 4.2498 | 18.8 | (1,0,0) |
| 21.09 | 4.2119 | 18.4 | (0,1,0) |
| 24.74 | 3.5989 | 4.0 | (1,0,1) |
| 24.90 | 3.5758 | 4.0 | (0,1,1) |
| 26.34 | 3.3833 | 4.9 | (0,0,2) |
| 29.87 | 2.9916 | 1.8 | (1,1,0) |
| 32.73 | 2.7361 | 59.6 | (1,1,1) |
| 33.87 | 2.6469 | 11.5 | (1,0,2) |
| 33.99 | 2.6377 | 11.3 | (0,1,2) |
| 39.97 | 2.2555 | 18.4 | (0,0,3) |
| 40.24 | 2.2411 | 100.0 | (1,1,2) |
| 42.55 | 2.1249 | 27.1 | (2,0,0) |
| 42.95 | 2.1060 | 26.3 | (0,2,0) |
| 44.70 | 2.0273 | 2.0 | (2,0,1) |
| 45.09 | 2.0108 | 2.0 | (0,2,1) |
| 47.95 | 1.8971 | 4.4 | (2,1,0) |
| 48.23 | 1.8870 | 4.3 | (1,2,0) |
| 49.93 | 1.8267 | 1.5 | (2,1,1) |
| 50.19 | 1.8176 | 1.4 | (1,2,1) |
| 50.74 | 1.7994 | 1.7 | (2,0,2) |
| 51.09 | 1.7879 | 1.7 | (0,2,2) |
| 54.22 | 1.6917 | 4.9 | (0,0,4) |
| 55.54 | 1.6547 | 5.7 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.31385
eV/atom
Energy/atom
-5.15219
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.1856
eV/atom
Volume/atom
17.30
ų
c/a Ratio
1.5922
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.7093
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.030620
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.714
Element Family
PostTransition-Noble
Solute Fraction
0.286
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
0.4811
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.868%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1669
smaller = more stable mixing
VEC
4.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.163
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025198
Reference Citation
The crystal structure and related material properties of NpGa5Ni were obtained from the Materials Project database (MP-ID: mp-1025198, 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_NpGa5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24977497
_cell_length_b 4.21190357
_cell_length_c 6.76663360
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpGa5Ni
_chemical_formula_sum 'Np1 Ga5 Ni1'
_cell_volume 121.12032147
_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
Ga Ga1 1 -0.00000000 0.50000000 0.30810410 1.0
Ga Ga2 1 -0.00000000 0.50000000 0.69189590 1.0
Ga Ga3 1 0.50000000 -0.00000000 0.30783222 1.0
Ga Ga4 1 0.50000000 0.00000000 0.69216778 1.0
Ga Ga5 1 0.50000000 0.50000000 -0.00000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.50000000 1.0
