Nb(NiP4)4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-30541 · Space group: C2/c (#15)
Basic Information
Formula
Nb(NiP4)4
MP-ID
mp-30541
Elements
3
Sites
42
Density
4.3796
g/cm³
Volume
624.29
ų
Cell a
10.2897
Å
Cell b
10.2897
Å
Cell c
11.2267
Å
α Angle
79.76
°
β Angle
79.76
°
γ Angle
32.31
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 18.27 | 4.8564 | 12.2 | (2,2,0) |
| 18.42 | 4.8168 | 1.4 | (1,0,-1) |
| 19.93 | 4.4558 | 13.2 | (1,1,-2) |
| 20.71 | 4.2891 | 13.5 | (2,1,0) |
| 21.29 | 4.1741 | 43.0 | (2,1,1) |
| 22.03 | 4.0340 | 14.3 | (2,2,2) |
| 22.24 | 3.9979 | 8.7 | (1,0,2) |
| 23.45 | 3.7940 | 36.5 | (1,0,-2) |
| 24.68 | 3.6070 | 62.6 | (2,1,2) |
| 26.60 | 3.3506 | 22.5 | (2,2,-2) |
| 27.55 | 3.2376 | 10.6 | (3,3,0) |
| 27.75 | 3.2148 | 24.1 | (3,2,0) |
| 27.87 | 3.2013 | 2.8 | (2,1,-2) |
| 28.50 | 3.1324 | 10.7 | (1,0,3) |
| 29.29 | 3.0493 | 16.2 | (3,3,2) |
| 29.94 | 2.9844 | 9.3 | (1,0,-3) |
| 29.95 | 2.9833 | 10.8 | (3,2,2) |
| 30.01 | 2.9780 | 4.3 | (2,1,3) |
| 30.12 | 2.9669 | 36.1 | (3,2,-1) |
| 31.25 | 2.8626 | 29.4 | (1,-1,0) |
| 32.05 | 2.7925 | 100.0 | (1,1,4) |
| 32.31 | 2.7708 | 77.7 | (1,-1,1) |
| 32.46 | 2.7582 | 13.1 | (0,0,4) |
| 32.61 | 2.7458 | 23.6 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.31398
eV/atom
Energy/atom
-6.02205
eV/atom
Energy above Hull
0.0117
eV/atom
Uncorrected Energy
-6.0221
eV/atom
Volume/atom
14.86
ų
c/a Ratio
1.0911
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.762
Element Family
Metalloid-Nonmetal
Solute Fraction
0.238
Interstitial Fraction
0.762
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6680
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.5539
J/mol·K
Ω Parameter
0.1764
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.813%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1577
smaller = more stable mixing
VEC
5.952
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.094
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6081
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Interstitial Alloy
Matrix Element
P · 0.762
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30541
Reference Citation
The crystal structure and related material properties of Nb(NiP4)4 were obtained from the Materials Project database (MP-ID: mp-30541, 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_Nb(NiP4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28966156
_cell_length_b 10.28966156
_cell_length_c 11.22665851
_cell_angle_alpha 79.76400306
_cell_angle_beta 79.76400306
_cell_angle_gamma 32.30562223
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb(NiP4)4
_chemical_formula_sum 'Nb2 Ni8 P32'
_cell_volume 624.28838920
_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
Nb Nb0 1 0.39409700 0.60590300 0.75000000 1.0
Nb Nb1 1 0.60590300 0.39409700 0.25000000 1.0
Ni Ni2 1 0.19566300 0.30572100 0.62913400 1.0
Ni Ni3 1 0.69427900 0.80433700 0.87086600 1.0
Ni Ni4 1 0.80433700 0.69427900 0.37086600 1.0
Ni Ni5 1 0.30572100 0.19566300 0.12913400 1.0
Ni Ni6 1 0.98750400 0.79791200 0.07352800 1.0
Ni Ni7 1 0.20208800 0.01249600 0.42647200 1.0
Ni Ni8 1 0.01249600 0.20208800 0.92647200 1.0
Ni Ni9 1 0.79791200 0.98750400 0.57352800 1.0
P P10 1 0.73958400 0.25248000 0.60492700 1.0
P P11 1 0.74752100 0.26041600 0.89507300 1.0
P P12 1 0.26041600 0.74752100 0.39507300 1.0
P P13 1 0.25247900 0.73958400 0.10492700 1.0
P P14 1 0.62587700 0.62062900 0.66095800 1.0
P P15 1 0.37937100 0.37412300 0.83904200 1.0
P P16 1 0.37412300 0.37937100 0.33904200 1.0
P P17 1 0.62062900 0.62587700 0.16095800 1.0
P P18 1 0.01186000 0.27199300 0.71943700 1.0
P P19 1 0.72800700 0.98814000 0.78056300 1.0
P P20 1 0.88808600 0.98580500 0.36873300 1.0
P P21 1 0.01419500 0.11191400 0.13126700 1.0
P P22 1 0.11191400 0.01419500 0.63126700 1.0
P P23 1 0.98580500 0.88808600 0.86873300 1.0
P P24 1 0.65870200 0.21436800 0.07940900 1.0
P P25 1 0.78563200 0.34129800 0.42059100 1.0
P P26 1 0.34129800 0.78563200 0.92059100 1.0
P P27 1 0.21436800 0.65870200 0.57940900 1.0
P P28 1 0.32098500 0.39497900 0.04163500 1.0
P P29 1 0.60502100 0.67901500 0.45836500 1.0
P P30 1 0.67901500 0.60502100 0.95836500 1.0
P P31 1 0.39497900 0.32098500 0.54163500 1.0
P P32 1 0.72139800 0.85351000 0.05341100 1.0
P P33 1 0.14649000 0.27860200 0.44658900 1.0
P P34 1 0.27860200 0.14649000 0.94658900 1.0
P P35 1 0.85351000 0.72139800 0.55341100 1.0
P P36 1 0.44076400 0.11397200 0.31318800 1.0
P P37 1 0.88602800 0.55923600 0.18681200 1.0
P P38 1 0.55923600 0.88602800 0.68681200 1.0
P P39 1 0.11397200 0.44076400 0.81318800 1.0
P P40 1 0.27199300 0.01186000 0.21943700 1.0
P P41 1 0.98814000 0.72800700 0.28056300 1.0
