Ni4(PO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-777879 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

Ni4(PO4)3

MP-ID

mp-777879

Elements

Sites

Density

3.6052

g/cm³

Volume

957.48

Å³

Cell a

6.1386

Cell b

9.5717

Cell c

16.2956

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.72	8.2533	4.0	(0,1,1)
10.86	8.1478	100.0	(0,0,2)
14.28	6.2043	24.3	(0,1,2)
15.42	5.7445	80.4	(1,0,1)
17.16	5.1673	1.2	(1,1,0)
18.01	4.9256	3.5	(1,1,1)
18.54	4.7859	1.8	(0,2,0)
18.78	4.7242	1.4	(0,1,3)
21.53	4.1266	2.6	(0,2,2)
21.82	4.0739	1.7	(0,0,4)
21.85	4.0679	6.7	(1,0,3)
23.74	3.7485	11.9	(0,1,4)
24.21	3.6770	3.4	(1,2,1)
24.79	3.5909	8.5	(0,2,3)
27.89	3.1992	11.0	(1,1,4)
28.51	3.1311	3.4	(0,3,1)
28.78	3.1022	28.5	(0,2,4)
28.80	3.0995	4.4	(1,2,3)
28.94	3.0852	5.4	(0,1,5)
29.09	3.0693	5.8	(2,0,0)
30.08	2.9709	30.4	(0,3,2)
31.07	2.8786	8.8	(1,0,5)
31.09	2.8768	1.2	(2,1,1)
31.14	2.8723	6.5	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.03768

eV/atom

Energy/atom

-7.23465

eV/atom

Energy above Hull

0.0520

eV/atom

Uncorrected Energy

-6.2658

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

2.6546

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8249

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.005040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5633

J/mol·K

Ω Parameter

0.8504

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6853

smaller = more stable mixing

VEC

5.421

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.989

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8281

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.564

Family

Interstitial Alloy

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (1)

aaaczpvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777879

Reference Citation

The crystal structure and related material properties of Ni4(PO4)3 were obtained from the Materials Project database (MP-ID: mp-777879, 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_Ni4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13859600
_cell_length_b   9.57169600
_cell_length_c   16.29559900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4(PO4)3
_chemical_formula_sum   'Ni16 P12 O48'
_cell_volume   957.47684033
_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
  Ni  Ni0  1  0.00000000  0.53350000  0.09173000  1.0
  Ni  Ni1  1  0.00000000  0.99056300  0.14143600  1.0
  Ni  Ni2  1  0.00000000  0.00943700  0.85856400  1.0
  Ni  Ni3  1  0.00000000  0.46650000  0.90827000  1.0
  Ni  Ni4  1  0.75150400  0.75151800  0.29639300  1.0
  Ni  Ni5  1  0.75150400  0.24848200  0.70360700  1.0
  Ni  Ni6  1  0.74849600  0.25151800  0.20360700  1.0
  Ni  Ni7  1  0.74849600  0.74848200  0.79639300  1.0
  Ni  Ni8  1  0.50000000  0.96650000  0.59173000  1.0
  Ni  Ni9  1  0.50000000  0.03350000  0.40827000  1.0
  Ni  Ni10  1  0.50000000  0.49056300  0.35856400  1.0
  Ni  Ni11  1  0.50000000  0.50943700  0.64143600  1.0
  Ni  Ni12  1  0.25150400  0.74848200  0.79639300  1.0
  Ni  Ni13  1  0.25150400  0.25151800  0.20360700  1.0
  Ni  Ni14  1  0.24849600  0.75151800  0.29639300  1.0
  Ni  Ni15  1  0.24849600  0.24848200  0.70360700  1.0
  P  P16  1  0.00000000  0.20647300  0.03586500  1.0
  P  P17  1  0.00000000  0.04335500  0.33914900  1.0
  P  P18  1  0.00000000  0.45373500  0.28173400  1.0
  P  P19  1  0.00000000  0.54626500  0.71826600  1.0
  P  P20  1  0.00000000  0.95664500  0.66085100  1.0
  P  P21  1  0.00000000  0.79352700  0.96413500  1.0
  P  P22  1  0.50000000  0.95373500  0.21826600  1.0
  P  P23  1  0.50000000  0.29352700  0.53586500  1.0
  P  P24  1  0.50000000  0.54335500  0.16085100  1.0
  P  P25  1  0.50000000  0.70647300  0.46413500  1.0
  P  P26  1  0.50000000  0.04626500  0.78173400  1.0
  P  P27  1  0.50000000  0.45664500  0.83914900  1.0
  O  O28  1  0.00000000  0.36619200  0.01971200  1.0
  O  O29  1  0.00000000  0.11553500  0.24904500  1.0
  O  O30  1  0.00000000  0.39357800  0.18887500  1.0
  O  O31  1  0.00000000  0.86497300  0.04648900  1.0
  O  O32  1  0.00000000  0.61506000  0.27529900  1.0
  O  O33  1  0.00000000  0.11849700  0.67243400  1.0
  O  O34  1  0.00000000  0.88150300  0.32756600  1.0
  O  O35  1  0.00000000  0.38494000  0.72470100  1.0
  O  O36  1  0.00000000  0.13502700  0.95351100  1.0
  O  O37  1  0.00000000  0.60642200  0.81112500  1.0
  O  O38  1  0.00000000  0.88446500  0.75095500  1.0
  O  O39  1  0.00000000  0.63380800  0.98028800  1.0
  O  O40  1  0.79625200  0.09083900  0.38429000  1.0
  O  O41  1  0.79625200  0.90916100  0.61571000  1.0
  O  O42  1  0.80190300  0.15979000  0.09082900  1.0
  O  O43  1  0.80190300  0.84021000  0.90917100  1.0
  O  O44  1  0.78600300  0.39221100  0.31542200  1.0
  O  O45  1  0.78600300  0.60778900  0.68457800  1.0
  O  O46  1  0.71399700  0.89221100  0.18457800  1.0
  O  O47  1  0.71399700  0.10778900  0.81542200  1.0
  O  O48  1  0.69809700  0.34021000  0.59082900  1.0
  O  O49  1  0.69809700  0.65979000  0.40917100  1.0
  O  O50  1  0.70374800  0.40916100  0.88429000  1.0
  O  O51  1  0.70374800  0.59083900  0.11571000  1.0
  O  O52  1  0.50000000  0.38150300  0.17243400  1.0
  O  O53  1  0.50000000  0.36497300  0.45351100  1.0
  O  O54  1  0.50000000  0.13380800  0.51971200  1.0
  O  O55  1  0.50000000  0.11506000  0.22470100  1.0
  O  O56  1  0.50000000  0.86619200  0.48028800  1.0
  O  O57  1  0.50000000  0.63502700  0.54648900  1.0
  O  O58  1  0.50000000  0.88494000  0.77529900  1.0
  O  O59  1  0.50000000  0.61553500  0.25095500  1.0
  O  O60  1  0.50000000  0.89357800  0.31112500  1.0
  O  O61  1  0.50000000  0.10642200  0.68887500  1.0
  O  O62  1  0.50000000  0.38446500  0.74904500  1.0
  O  O63  1  0.50000000  0.61849700  0.82756600  1.0
  O  O64  1  0.29625200  0.59083900  0.11571000  1.0
  O  O65  1  0.29625200  0.40916100  0.88429000  1.0
  O  O66  1  0.30190300  0.65979000  0.40917100  1.0
  O  O67  1  0.30190300  0.34021000  0.59082900  1.0
  O  O68  1  0.28600300  0.89221100  0.18457800  1.0
  O  O69  1  0.28600300  0.10778900  0.81542200  1.0
  O  O70  1  0.21399700  0.60778900  0.68457800  1.0
  O  O71  1  0.21399700  0.39221100  0.31542200  1.0
  O  O72  1  0.19809700  0.15979000  0.09082900  1.0
  O  O73  1  0.19809700  0.84021000  0.90917100  1.0
  O  O74  1  0.20374800  0.09083900  0.38429000  1.0
  O  O75  1  0.20374800  0.90916100  0.61571000  1.0

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