LiNi4(P2O7)3
High-Entropy Materials HEAMP-ID: mp-779757 · Space group: P2_1/c (#14)
Basic Information
Formula
LiNi4(P2O7)3
MP-ID
mp-779757
Elements
4
Sites
128
Density
3.1647
g/cm³
Volume
1,602.54
ų
Cell a
7.6050
Å
Cell b
9.5749
Å
Cell c
22.0078
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.75
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 10.07 | 8.7799 | 25.9 | (0,1,1) |
| 14.16 | 6.2562 | 5.3 | (1,0,2) |
| 15.22 | 5.8232 | 5.3 | (0,1,3) |
| 15.38 | 5.7598 | 3.8 | (1,1,1) |
| 15.45 | 5.7371 | 3.8 | (1,-1,1) |
| 16.11 | 5.5020 | 100.0 | (0,0,4) |
| 16.90 | 5.2459 | 13.1 | (1,1,2) |
| 16.96 | 5.2288 | 11.6 | (1,-1,2) |
| 18.53 | 4.7874 | 31.6 | (0,2,0) |
| 18.60 | 4.7704 | 3.6 | (0,1,4) |
| 18.97 | 4.6780 | 3.0 | (0,2,1) |
| 19.17 | 4.6294 | 4.0 | (1,1,3) |
| 19.22 | 4.6176 | 10.0 | (1,-1,3) |
| 22.17 | 4.0092 | 6.1 | (0,2,3) |
| 22.23 | 3.9992 | 5.9 | (0,1,5) |
| 23.36 | 3.8086 | 53.4 | (1,2,2) |
| 23.44 | 3.7954 | 40.4 | (1,-2,2) |
| 24.65 | 3.6116 | 44.3 | (0,2,4) |
| 25.14 | 3.5423 | 10.4 | (1,1,5) |
| 25.15 | 3.5412 | 4.2 | (1,-2,3) |
| 25.18 | 3.5370 | 1.7 | (1,-1,5) |
| 25.57 | 3.4842 | 1.9 | (2,-1,1) |
| 26.01 | 3.4252 | 1.9 | (0,1,6) |
| 26.40 | 3.3759 | 1.6 | (2,0,3) |
Energy Properties
Formation Energy/atom
-2.12889
eV/atom
Energy/atom
-7.17356
eV/atom
Energy above Hull
0.1149
eV/atom
Uncorrected Energy
-6.4051
eV/atom
Volume/atom
12.52
ų
c/a Ratio
2.8939
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
20.0303
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.012500
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.656
Element Family
Metalloid-Nonmetal
Solute Fraction
0.344
Interstitial Fraction
0.188
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9585
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9692
J/mol·K
Ω Parameter
0.4840
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
36.012%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7226
smaller = more stable mixing
VEC
4.844
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.362
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6914
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-779757
Reference Citation
The crystal structure and related material properties of LiNi4(P2O7)3 were obtained from the Materials Project database (MP-ID: mp-779757, 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…
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Raw CIF Data
# generated using pymatgen
data_LiNi4(P2O7)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60502800
_cell_length_b 9.57490612
_cell_length_c 22.00778307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.75070720
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi4(P2O7)3
_chemical_formula_sum 'Li4 Ni16 P24 O84'
_cell_volume 1602.53501595
_cell_formula_units_Z 4
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
Li Li0 1 0.97121017 0.77900061 0.61374908 1.0
Li Li1 1 0.52878783 0.72099639 0.11374908 1.0
Li Li2 1 0.47121017 0.27900061 0.88625092 1.0
Li Li3 1 0.02878783 0.22099639 0.38625092 1.0
Ni Ni4 1 0.93027664 0.77747970 0.25543815 1.0
Ni Ni5 1 0.56972336 0.72252030 0.75543815 1.0
Ni Ni6 1 0.43027664 0.27747970 0.24456185 1.0
Ni Ni7 1 0.06972336 0.22252030 0.74456185 1.0
Ni Ni8 1 0.95911527 0.70876068 0.76056370 1.0
Ni Ni9 1 0.95523995 0.26654942 0.50715187 1.0
Ni Ni10 1 0.54476005 0.23345058 0.00715187 1.0
Ni Ni11 1 0.54088473 0.79123932 0.26056370 1.0
Ni Ni12 1 0.45911527 0.20876068 0.73943630 1.0
Ni Ni13 1 0.45523995 0.76654942 0.99284813 1.0
Ni Ni14 1 0.04476005 0.73345058 0.49284813 1.0
Ni Ni15 1 0.04088473 0.29123932 0.23943630 1.0
Ni Ni16 1 0.93533796 0.24167801 0.99343026 1.0
Ni Ni17 1 0.56466204 0.25832199 0.49343026 1.0
Ni Ni18 1 0.43533796 0.74167801 0.50656974 1.0
Ni Ni19 1 0.06466204 0.75832199 0.00656974 1.0
P P20 1 0.76554459 0.99489462 0.68642918 1.0
P P21 1 0.76355454 0.83367248 0.88796371 1.0
P P22 1 0.76650784 0.15877318 0.85598809 1.0
P P23 1 0.76181579 0.44434498 0.69954562 1.0
P P24 1 0.74602599 0.97068834 0.54659330 1.0
P P25 1 0.74623658 0.53125025 0.56144132 1.0
P P26 1 0.75376342 0.96874975 0.06144132 1.0
P P27 1 0.75397401 0.52931166 0.04659330 1.0
P P28 1 0.73818421 0.05565502 0.19954562 1.0
P P29 1 0.73349216 0.34122682 0.35598809 1.0
P P30 1 0.73644546 0.66632752 0.38796371 1.0
P P31 1 0.73445541 0.50510538 0.18642918 1.0
P P32 1 0.26554459 0.49489462 0.81357082 1.0
P P33 1 0.26355454 0.33367248 0.61203629 1.0
P P34 1 0.26650784 0.65877318 0.64401191 1.0
P P35 1 0.26181579 0.94434498 0.80045438 1.0
P P36 1 0.24602599 0.47068834 0.95340670 1.0
P P37 1 0.24623658 0.03125025 0.93855868 1.0
P P38 1 0.25376342 0.46874975 0.43855868 1.0
P P39 1 0.25397401 0.02931166 0.45340670 1.0
P P40 1 0.23818421 0.55565502 0.30045438 1.0
P P41 1 0.23349216 0.84122682 0.14401191 1.0
P P42 1 0.23644546 0.16632752 0.11203629 1.0
P P43 1 0.23445541 0.00510538 0.31357082 1.0
O O44 1 0.93441377 0.59295705 0.04045359 1.0
O O45 1 0.93793837 0.37459736 0.70757423 1.0
O O46 1 0.92012560 0.79165710 0.92715211 1.0
O O47 1 0.90727683 0.62627205 0.55713640 1.0
O O48 1 0.93191729 0.20558454 0.82311130 1.0
O O49 1 0.92744114 0.07655247 0.70409415 1.0
O O50 1 0.92769862 0.89400957 0.05299478 1.0
O O51 1 0.90631261 0.32111200 0.32067124 1.0
O O52 1 0.91383901 0.67918248 0.41904250 1.0
O O53 1 0.90827616 0.42858383 0.18729789 1.0
O O54 1 0.90179434 0.13230104 0.21745571 1.0
O O55 1 0.89326541 0.89601986 0.51256457 1.0
O O56 1 0.80946525 0.94532968 0.61670055 1.0
O O57 1 0.78949350 0.99467509 0.86905988 1.0
O O58 1 0.76582376 0.74643303 0.82911607 1.0
O O59 1 0.75848545 0.02720229 0.12862025 1.0
O O60 1 0.75602501 0.26018916 0.41649754 1.0
O O61 1 0.76195014 0.85275813 0.71899756 1.0
O O62 1 0.76228897 0.58670244 0.73220458 1.0
O O63 1 0.75021487 0.37113127 0.03472208 1.0
O O64 1 0.74070109 0.09700756 0.01975502 1.0
O O65 1 0.75929891 0.40299244 0.51975502 1.0
O O66 1 0.74978513 0.12886873 0.53472208 1.0
O O67 1 0.73771103 0.91329756 0.23220458 1.0
O O68 1 0.73804986 0.64724187 0.21899756 1.0
O O69 1 0.74397499 0.23981084 0.91649754 1.0
O O70 1 0.74151455 0.47279771 0.62862025 1.0
O O71 1 0.73417624 0.75356697 0.32911607 1.0
O O72 1 0.71050650 0.50532491 0.36905988 1.0
O O73 1 0.69053475 0.55467032 0.11670055 1.0
O O74 1 0.60673459 0.60398014 0.01256457 1.0
O O75 1 0.59820566 0.36769896 0.71745571 1.0
O O76 1 0.59172384 0.07141617 0.68729789 1.0
O O77 1 0.58616099 0.82081752 0.91904250 1.0
O O78 1 0.59368739 0.17888800 0.82067124 1.0
O O79 1 0.57230138 0.60599043 0.55299478 1.0
O O80 1 0.57255886 0.42344753 0.20409415 1.0
O O81 1 0.56808271 0.29441546 0.32311130 1.0
O O82 1 0.59272317 0.87372795 0.05713640 1.0
O O83 1 0.57987440 0.70834290 0.42715211 1.0
O O84 1 0.56206163 0.12540264 0.20757423 1.0
O O85 1 0.56558623 0.90704295 0.54045359 1.0
O O86 1 0.43441377 0.09295705 0.45954641 1.0
O O87 1 0.43793837 0.87459736 0.79242577 1.0
O O88 1 0.42012560 0.29165710 0.57284789 1.0
O O89 1 0.40727683 0.12627205 0.94286360 1.0
O O90 1 0.43191729 0.70558454 0.67688870 1.0
O O91 1 0.42744114 0.57655247 0.79590585 1.0
O O92 1 0.42769862 0.39400957 0.44700522 1.0
O O93 1 0.40631261 0.82111200 0.17932876 1.0
O O94 1 0.41383901 0.17918248 0.08095750 1.0
O O95 1 0.40827616 0.92858383 0.31270211 1.0
O O96 1 0.40179434 0.63230104 0.28254429 1.0
O O97 1 0.39326541 0.39601986 0.98743543 1.0
O O98 1 0.30946525 0.44532968 0.88329945 1.0
O O99 1 0.28949350 0.49467509 0.63094012 1.0
O O100 1 0.26582376 0.24643303 0.67088393 1.0
O O101 1 0.25848545 0.52720229 0.37137975 1.0
O O102 1 0.25602501 0.76018916 0.08350246 1.0
O O103 1 0.26195014 0.35275813 0.78100244 1.0
O O104 1 0.26228897 0.08670244 0.76779542 1.0
O O105 1 0.25021487 0.87113127 0.46527792 1.0
O O106 1 0.24070109 0.59700756 0.48024498 1.0
O O107 1 0.25929891 0.90299244 0.98024498 1.0
O O108 1 0.24978513 0.62886873 0.96527792 1.0
O O109 1 0.23771103 0.41329756 0.26779542 1.0
O O110 1 0.23804986 0.14724187 0.28100244 1.0
O O111 1 0.24397499 0.73981084 0.58350246 1.0
O O112 1 0.24151455 0.97279771 0.87137975 1.0
O O113 1 0.23417624 0.25356697 0.17088393 1.0
O O114 1 0.21050650 0.00532491 0.13094012 1.0
O O115 1 0.19053475 0.05467032 0.38329945 1.0
O O116 1 0.10673459 0.10398014 0.48743543 1.0
O O117 1 0.09820566 0.86769896 0.78254429 1.0
O O118 1 0.09172384 0.57141617 0.81270211 1.0
O O119 1 0.08616099 0.32081752 0.58095750 1.0
O O120 1 0.09368739 0.67888800 0.67932876 1.0
O O121 1 0.07230138 0.10599043 0.94700522 1.0
O O122 1 0.07255886 0.92344753 0.29590585 1.0
O O123 1 0.06808271 0.79441546 0.17688870 1.0
O O124 1 0.09272317 0.37372795 0.44286360 1.0
O O125 1 0.07987440 0.20834290 0.07284789 1.0
O O126 1 0.06206163 0.62540264 0.29242577 1.0
O O127 1 0.06558623 0.40704295 0.95954641 1.0
