V(NiP4)4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-30540 · Space group: C2/c (#15)
Basic Information
Formula
V(NiP4)4
MP-ID
mp-30540
Elements
3
Sites
42
Density
4.2975
g/cm³
Volume
603.78
ų
Cell a
10.1816
Å
Cell b
10.1816
Å
Cell c
11.0970
Å
α Angle
79.55
°
β Angle
79.55
°
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 |
|---|---|---|---|
| 9.21 | 9.6036 | 8.2 | (1,1,0) |
| 16.27 | 5.4486 | 3.3 | (0,0,2) |
| 16.31 | 5.4340 | 6.7 | (1,0,0) |
| 17.13 | 5.1773 | 9.4 | (1,1,2) |
| 17.85 | 4.9702 | 1.2 | (1,0,1) |
| 18.48 | 4.8018 | 4.4 | (2,2,0) |
| 20.20 | 4.3960 | 5.8 | (1,1,-2) |
| 20.94 | 4.2428 | 5.1 | (2,1,0) |
| 21.50 | 4.1325 | 35.8 | (2,1,1) |
| 22.24 | 3.9964 | 5.4 | (2,2,2) |
| 22.48 | 3.9547 | 1.3 | (1,0,2) |
| 23.43 | 3.7963 | 1.8 | (2,1,-1) |
| 23.74 | 3.7487 | 23.8 | (1,0,-2) |
| 24.93 | 3.5713 | 53.3 | (2,1,2) |
| 26.97 | 3.3060 | 14.3 | (2,2,-2) |
| 27.87 | 3.2012 | 28.4 | (3,3,0) |
| 28.06 | 3.1795 | 14.2 | (3,2,0) |
| 28.23 | 3.1612 | 13.9 | (2,1,-2) |
| 28.82 | 3.0973 | 5.8 | (1,0,3) |
| 29.57 | 3.0205 | 10.2 | (3,3,2) |
| 30.25 | 2.9546 | 25.2 | (3,2,2) |
| 30.32 | 2.9479 | 5.1 | (1,0,-3) |
| 30.32 | 2.9476 | 1.1 | (2,1,3) |
| 30.49 | 2.9315 | 34.9 | (3,2,-1) |
Energy Properties
Formation Energy/atom
-0.30762
eV/atom
Energy/atom
-5.96724
eV/atom
Energy above Hull
0.0089
eV/atom
Uncorrected Energy
-5.9672
eV/atom
Volume/atom
14.38
ų
c/a Ratio
1.0899
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.1841
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.229%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1532
smaller = more stable mixing
VEC
5.952
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.364
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6081
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.676
Family
Interstitial Alloy
Matrix Element
P · 0.762
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30540
Reference Citation
The crystal structure and related material properties of V(NiP4)4 were obtained from the Materials Project database (MP-ID: mp-30540, 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_V(NiP4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.18163926
_cell_length_b 10.18163926
_cell_length_c 11.09703145
_cell_angle_alpha 79.54599082
_cell_angle_beta 79.54599082
_cell_angle_gamma 32.30817443
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(NiP4)4
_chemical_formula_sum 'V2 Ni8 P32'
_cell_volume 603.77817299
_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
V V0 1 0.60708700 0.39291300 0.25000000 1.0
V V1 1 0.39291300 0.60708700 0.75000000 1.0
Ni Ni2 1 0.80566900 0.69324100 0.37098600 1.0
Ni Ni3 1 0.30675900 0.19433100 0.12901400 1.0
Ni Ni4 1 0.98785300 0.79983400 0.07379800 1.0
Ni Ni5 1 0.20016600 0.01214700 0.42620200 1.0
Ni Ni6 1 0.01214700 0.20016600 0.92620200 1.0
Ni Ni7 1 0.79983400 0.98785300 0.57379800 1.0
Ni Ni8 1 0.69324100 0.80566900 0.87098600 1.0
Ni Ni9 1 0.19433100 0.30675900 0.62901400 1.0
P P10 1 0.72812800 0.26346400 0.60870500 1.0
P P11 1 0.73653600 0.27187200 0.89129500 1.0
P P12 1 0.27187200 0.73653600 0.39129500 1.0
P P13 1 0.26346400 0.72812800 0.10870500 1.0
P P14 1 0.61879800 0.61832800 0.66346800 1.0
P P15 1 0.38167200 0.38120200 0.83653200 1.0
P P16 1 0.38120200 0.38167200 0.33653200 1.0
P P17 1 0.61832800 0.61879800 0.16346800 1.0
P P18 1 0.01151200 0.26928600 0.71966800 1.0
P P19 1 0.73071400 0.98848800 0.78033200 1.0
P P20 1 0.88563300 0.99448900 0.36603600 1.0
P P21 1 0.00551100 0.11436700 0.13396400 1.0
P P22 1 0.11436700 0.00551100 0.63396400 1.0
P P23 1 0.99448900 0.88563300 0.86603600 1.0
P P24 1 0.65751000 0.22136000 0.08223300 1.0
P P25 1 0.77864000 0.34249000 0.41776700 1.0
P P26 1 0.34249000 0.77864000 0.91776700 1.0
P P27 1 0.22136000 0.65751000 0.58223300 1.0
P P28 1 0.32189500 0.39629900 0.04155900 1.0
P P29 1 0.60370100 0.67810500 0.45844100 1.0
P P30 1 0.67810500 0.60370100 0.95844100 1.0
P P31 1 0.39629900 0.32189500 0.54155900 1.0
P P32 1 0.72198000 0.85294100 0.05382600 1.0
P P33 1 0.14705900 0.27802000 0.44617400 1.0
P P34 1 0.27802000 0.14705900 0.94617400 1.0
P P35 1 0.85294100 0.72198000 0.55382600 1.0
P P36 1 0.44393100 0.11442700 0.31221400 1.0
P P37 1 0.88557300 0.55606900 0.18778600 1.0
P P38 1 0.55606900 0.88557300 0.68778600 1.0
P P39 1 0.11442700 0.44393100 0.81221400 1.0
P P40 1 0.26928600 0.01151200 0.21966800 1.0
P P41 1 0.98848800 0.73071400 0.28033200 1.0
