Ni5Ge2P3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-662818 · Space group: Pbca (#61)
Basic Information
Formula
Ni5Ge2P3
MP-ID
mp-662818
Elements
3
Sites
80
Density
6.7783
g/cm³
Volume
1,041.98
ų
Cell a
4.9945
Å
Cell b
5.9789
Å
Cell c
34.8938
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 5.07 | 17.4469 | 21.1 | (0,0,2) |
| 15.67 | 5.6560 | 2.5 | (0,1,2) |
| 20.36 | 4.3617 | 1.1 | (0,0,8) |
| 23.77 | 3.7438 | 6.3 | (1,1,2) |
| 24.45 | 3.6405 | 3.1 | (1,1,3) |
| 29.64 | 3.0137 | 37.9 | (0,1,10) |
| 29.89 | 2.9895 | 14.6 | (0,2,0) |
| 30.75 | 2.9078 | 6.7 | (0,0,12) |
| 31.06 | 2.8793 | 5.1 | (1,1,8) |
| 33.71 | 2.6588 | 1.4 | (0,2,6) |
| 34.29 | 2.6150 | 4.0 | (0,1,12) |
| 34.77 | 2.5803 | 63.9 | (1,1,10) |
| 34.98 | 2.5651 | 36.2 | (1,2,0) |
| 35.08 | 2.5582 | 4.0 | (1,2,1) |
| 35.37 | 2.5378 | 2.7 | (1,2,2) |
| 35.96 | 2.4972 | 5.4 | (2,0,0) |
| 36.06 | 2.4909 | 3.4 | (2,0,1) |
| 36.34 | 2.4720 | 1.7 | (2,0,2) |
| 36.44 | 2.4659 | 3.1 | (0,2,8) |
| 38.35 | 2.3469 | 2.1 | (1,2,6) |
| 39.26 | 2.2946 | 4.7 | (2,0,6) |
| 39.44 | 2.2845 | 1.9 | (2,1,2) |
| 39.51 | 2.2808 | 17.1 | (1,2,7) |
| 40.40 | 2.2327 | 6.2 | (2,0,7) |
Energy Properties
Formation Energy/atom
-0.38906
eV/atom
Energy/atom
-11.85493
eV/atom
Energy above Hull
0.0222
eV/atom
Uncorrected Energy
-5.8148
eV/atom
Volume/atom
13.02
ų
c/a Ratio
6.9865
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
Ni · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.300
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
0.4631
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.465%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1213
smaller = more stable mixing
VEC
7.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.209
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.662
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-662818
Reference Citation
The crystal structure and related material properties of Ni5Ge2P3 were obtained from the Materials Project database (MP-ID: mp-662818, 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_Ni5Ge2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99446300
_cell_length_b 5.97891200
_cell_length_c 34.89382500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni5Ge2P3
_chemical_formula_sum 'Ni40 Ge16 P24'
_cell_volume 1041.98037679
_cell_formula_units_Z 8
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
Ni Ni0 1 0.51563400 0.79146800 0.21407900 1.0
Ni Ni1 1 0.98884900 0.79665700 0.02450200 1.0
Ni Ni2 1 0.98884900 0.29665700 0.47549800 1.0
Ni Ni3 1 0.51115100 0.79665700 0.52450200 1.0
Ni Ni4 1 0.49659000 0.79962000 0.82614700 1.0
Ni Ni5 1 0.01563400 0.70853200 0.21407900 1.0
Ni Ni6 1 0.99766000 0.21161800 0.06494500 1.0
Ni Ni7 1 0.50234000 0.21161800 0.56494500 1.0
Ni Ni8 1 0.50341000 0.20038000 0.17385300 1.0
Ni Ni9 1 0.47274600 0.70288100 0.62750900 1.0
Ni Ni10 1 0.47274600 0.20288100 0.87249100 1.0
Ni Ni11 1 0.49659000 0.29962000 0.67385300 1.0
Ni Ni12 1 0.01115100 0.20334300 0.97549800 1.0
Ni Ni13 1 0.00341000 0.29962000 0.17385300 1.0
Ni Ni14 1 0.48436600 0.20853200 0.78592100 1.0
Ni Ni15 1 0.49766000 0.78838200 0.43505500 1.0
Ni Ni16 1 0.99766000 0.71161800 0.43505500 1.0
Ni Ni17 1 0.00341000 0.79962000 0.32614700 1.0
Ni Ni18 1 0.99659000 0.20038000 0.67385300 1.0
Ni Ni19 1 0.50234000 0.71161800 0.93505500 1.0
Ni Ni20 1 0.02725400 0.70288100 0.12750900 1.0
Ni Ni21 1 0.52725400 0.79711900 0.12750900 1.0
Ni Ni22 1 0.48436600 0.70853200 0.71407900 1.0
Ni Ni23 1 0.02725400 0.20288100 0.37249100 1.0
Ni Ni24 1 0.00234000 0.78838200 0.93505500 1.0
Ni Ni25 1 0.01115100 0.70334300 0.52450200 1.0
Ni Ni26 1 0.98436600 0.79146800 0.71407900 1.0
Ni Ni27 1 0.48884900 0.20334300 0.47549800 1.0
Ni Ni28 1 0.99659000 0.70038000 0.82614700 1.0
Ni Ni29 1 0.01563400 0.20853200 0.28592100 1.0
Ni Ni30 1 0.51563400 0.29146800 0.28592100 1.0
Ni Ni31 1 0.97274600 0.79711900 0.62750900 1.0
Ni Ni32 1 0.98436600 0.29146800 0.78592100 1.0
Ni Ni33 1 0.49766000 0.28838200 0.06494500 1.0
Ni Ni34 1 0.48884900 0.70334300 0.02450200 1.0
Ni Ni35 1 0.00234000 0.28838200 0.56494500 1.0
Ni Ni36 1 0.52725400 0.29711900 0.37249100 1.0
Ni Ni37 1 0.50341000 0.70038000 0.32614700 1.0
Ni Ni38 1 0.97274600 0.29711900 0.87249100 1.0
Ni Ni39 1 0.51115100 0.29665700 0.97549800 1.0
Ge Ge40 1 0.71897500 0.40654100 0.22787000 1.0
Ge Ge41 1 0.71897500 0.90654100 0.27213000 1.0
Ge Ge42 1 0.70919900 0.91272400 0.37834200 1.0
Ge Ge43 1 0.21897500 0.59345900 0.27213000 1.0
Ge Ge44 1 0.78102500 0.40654100 0.72787000 1.0
Ge Ge45 1 0.79080100 0.41272400 0.62165800 1.0
Ge Ge46 1 0.70919900 0.41272400 0.12165800 1.0
Ge Ge47 1 0.20919900 0.08727600 0.12165800 1.0
Ge Ge48 1 0.78102500 0.90654100 0.77213000 1.0
Ge Ge49 1 0.28102500 0.09345900 0.72787000 1.0
Ge Ge50 1 0.29080100 0.08727600 0.62165800 1.0
Ge Ge51 1 0.20919900 0.58727600 0.37834200 1.0
Ge Ge52 1 0.21897500 0.09345900 0.22787000 1.0
Ge Ge53 1 0.29080100 0.58727600 0.87834200 1.0
Ge Ge54 1 0.79080100 0.91272400 0.87834200 1.0
Ge Ge55 1 0.28102500 0.59345900 0.77213000 1.0
P P56 1 0.18097100 0.56333900 0.67200300 1.0
P P57 1 0.31015800 0.56662000 0.47778600 1.0
P P58 1 0.18097100 0.06333900 0.82799700 1.0
P P59 1 0.20366200 0.57047500 0.07292600 1.0
P P60 1 0.68097100 0.93666100 0.67200300 1.0
P P61 1 0.68984200 0.43338000 0.52221400 1.0
P P62 1 0.70366200 0.92952500 0.07292600 1.0
P P63 1 0.68984200 0.93338000 0.97778600 1.0
P P64 1 0.29633800 0.57047500 0.57292600 1.0
P P65 1 0.68097100 0.43666100 0.82799700 1.0
P P66 1 0.79633800 0.42952500 0.92707400 1.0
P P67 1 0.70366200 0.42952500 0.42707400 1.0
P P68 1 0.18984200 0.56662000 0.97778600 1.0
P P69 1 0.31015800 0.06662000 0.02221400 1.0
P P70 1 0.29633800 0.07047500 0.92707400 1.0
P P71 1 0.81902900 0.43666100 0.32799700 1.0
P P72 1 0.31902900 0.06333900 0.32799700 1.0
P P73 1 0.20366200 0.07047500 0.42707400 1.0
P P74 1 0.81015800 0.93338000 0.47778600 1.0
P P75 1 0.81902900 0.93666100 0.17200300 1.0
P P76 1 0.81015800 0.43338000 0.02221400 1.0
P P77 1 0.31902900 0.56333900 0.17200300 1.0
P P78 1 0.79633800 0.92952500 0.57292600 1.0
P P79 1 0.18984200 0.06662000 0.52221400 1.0
