Ni3P3O13
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1048029 · Space group: P2_1/m (#11)
Basic Information
Formula
Ni3P3O13
MP-ID
mp-1048029
Elements
3
Sites
38
Density
3.1985
g/cm³
Volume
495.27
ų
Cell a
6.3393
Å
Cell b
7.4894
Å
Cell c
10.5780
Å
α Angle
99.54
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
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 |
|---|---|---|---|
| 8.48 | 10.4318 | 15.6 | (0,0,1) |
| 11.98 | 7.3859 | 4.5 | (0,1,0) |
| 13.49 | 6.5625 | 49.0 | (0,1,-1) |
| 15.81 | 5.6058 | 4.6 | (0,1,1) |
| 16.36 | 5.4174 | 88.2 | (1,0,1) |
| 17.00 | 5.2159 | 28.2 | (0,0,2) |
| 18.44 | 4.8104 | 31.4 | (1,1,0) |
| 19.14 | 4.6380 | 100.0 | (0,1,-2) |
| 19.47 | 4.5594 | 18.7 | (1,1,-1) |
| 21.16 | 4.1994 | 14.2 | (1,1,1) |
| 22.07 | 4.0278 | 1.1 | (1,0,2) |
| 22.44 | 3.9625 | 26.7 | (0,1,2) |
| 23.77 | 3.7432 | 13.0 | (1,1,-2) |
| 24.10 | 3.6929 | 35.4 | (0,2,0) |
| 24.20 | 3.6782 | 18.4 | (0,2,-1) |
| 25.62 | 3.4773 | 14.1 | (0,0,3) |
| 26.46 | 3.3685 | 6.4 | (0,1,-3) |
| 26.53 | 3.3601 | 5.0 | (1,1,2) |
| 26.91 | 3.3129 | 64.9 | (0,2,1) |
| 27.96 | 3.1910 | 5.4 | (1,2,0) |
| 28.05 | 3.1815 | 1.9 | (1,2,-1) |
| 28.15 | 3.1696 | 51.7 | (2,0,0) |
| 29.29 | 3.0487 | 32.1 | (1,0,3) |
| 29.45 | 3.0327 | 28.1 | (2,0,1) |
Energy Properties
Formation Energy/atom
-1.73978
eV/atom
Energy/atom
-6.89295
eV/atom
Energy above Hull
0.1955
eV/atom
Uncorrected Energy
-6.0217
eV/atom
Volume/atom
13.03
ų
c/a Ratio
1.6687
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
13.9924
μB
Mag. Ordering
FiM
Mag. Sites
16
Magnetization/Volume
0.028250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.684
Element Family
Metalloid-Nonmetal
Solute Fraction
0.316
Interstitial Fraction
0.158
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0049
J/mol·K
Ω Parameter
0.8439
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.341%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6509
smaller = more stable mixing
VEC
5.105
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.992
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7669
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.510
Family
Interstitial Alloy
Matrix Element
O · 0.684
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1048029
Reference Citation
The crystal structure and related material properties of Ni3P3O13 were obtained from the Materials Project database (MP-ID: mp-1048029, 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_Ni3P3O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33924900
_cell_length_b 7.48936958
_cell_length_c 10.57803493
_cell_angle_alpha 99.53669248
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3P3O13
_chemical_formula_sum 'Ni6 P6 O26'
_cell_volume 495.27240281
_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
Ni Ni0 1 0.25000000 0.36399400 0.19799300 1.0
Ni Ni1 1 0.75000000 0.63600600 0.80200600 1.0
Ni Ni2 1 0.25000000 0.77069400 0.44442900 1.0
Ni Ni3 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni4 1 0.75000000 0.22930600 0.55557000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
P P6 1 0.25000000 0.21143300 0.47557700 1.0
P P7 1 0.75000000 0.78856700 0.52442300 1.0
P P8 1 0.25000000 0.74621500 0.76638000 1.0
P P9 1 0.75000000 0.25378500 0.23362000 1.0
P P10 1 0.75000000 0.30479800 0.87839900 1.0
P P11 1 0.25000000 0.69520200 0.12160100 1.0
O O12 1 0.75000000 0.34972400 0.74092400 1.0
O O13 1 0.55597500 0.73962400 0.43759600 1.0
O O14 1 0.25000000 0.81413000 0.63744400 1.0
O O15 1 0.54844000 0.20428300 0.90589700 1.0
O O16 1 0.75000000 0.64408400 0.61487000 1.0
O O17 1 0.75000000 0.86798700 0.90441700 1.0
O O18 1 0.25000000 0.35591600 0.38513000 1.0
O O19 1 0.04844000 0.79571700 0.09410300 1.0
O O20 1 0.25000000 0.01993200 0.40117600 1.0
O O21 1 0.75000000 0.98006800 0.59882400 1.0
O O22 1 0.06077700 0.62358000 0.78400200 1.0
O O23 1 0.25000000 0.13201300 0.09558300 1.0
O O24 1 0.56077700 0.37642000 0.21599800 1.0
O O25 1 0.75000000 0.49895200 0.96084100 1.0
O O26 1 0.75000000 0.18587000 0.36255600 1.0
O O27 1 0.45156000 0.79571700 0.09410300 1.0
O O28 1 0.94402500 0.73962400 0.43759600 1.0
O O29 1 0.44402500 0.26037600 0.56240400 1.0
O O30 1 0.43922300 0.62358000 0.78400200 1.0
O O31 1 0.25000000 0.65027600 0.25907600 1.0
O O32 1 0.75000000 0.08397600 0.12577600 1.0
O O33 1 0.25000000 0.91602400 0.87422400 1.0
O O34 1 0.93922300 0.37642000 0.21599800 1.0
O O35 1 0.95156000 0.20428300 0.90589700 1.0
O O36 1 0.05597500 0.26037600 0.56240400 1.0
O O37 1 0.25000000 0.50104800 0.03915900 1.0
