Co3Ni(PO4)4

High-Entropy Materials HEA

MP-ID: mp-775307 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Co3Ni(PO4)4

MP-ID

mp-775307

Elements

Sites

Density

3.6965

g/cm³

Volume

276.44

Å³

Cell a

5.8309

Cell b

4.7844

Cell c

9.9100

α Angle

89.27

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
17.90	4.9546	98.4	(0,0,2)
20.51	4.3298	59.1	(0,1,1)
20.72	4.2870	57.9	(0,1,-1)
23.56	3.7756	20.1	(1,0,2)
25.63	3.4762	65.2	(1,1,1)
25.72	3.4636	10.1	(0,1,2)
25.79	3.4540	60.4	(1,1,-1)
26.06	3.4200	10.1	(0,1,-2)
30.01	2.9778	18.1	(1,1,2)
30.30	2.9500	16.7	(1,1,-2)
30.67	2.9155	100.0	(2,0,0)
32.75	2.7344	10.9	(0,1,3)
33.15	2.7022	11.8	(0,1,-3)
35.73	2.5127	4.0	(2,0,2)
36.29	2.4757	64.4	(1,1,3)
36.65	2.4517	61.4	(1,1,-3)
37.18	2.4183	19.2	(2,1,1)
37.30	2.4108	19.1	(2,1,-1)
38.61	2.3320	13.8	(0,2,1)
38.84	2.3185	14.0	(0,2,-1)
39.52	2.2800	18.0	(1,0,4)
40.44	2.2305	6.7	(2,1,2)
40.67	2.2187	5.1	(2,1,-2)
40.81	2.2113	10.7	(0,1,4)

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Energy Properties

Formation Energy/atom

-2.00935

eV/atom

Energy/atom

-7.34308

eV/atom

Energy above Hull

0.0919

eV/atom

Uncorrected Energy

-6.5745

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.6996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0609

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

44.6779

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.604%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6663

smaller = more stable mixing

VEC

5.042

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.068

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjnv aaaczxnr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775307

Reference Citation

The crystal structure and related material properties of Co3Ni(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775307, 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_Co3Ni(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83091500
_cell_length_b   4.78444200
_cell_length_c   9.90994847
_cell_angle_alpha   89.27357497
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Ni(PO4)4
_chemical_formula_sum   'Co3 Ni1 P4 O16'
_cell_volume   276.44229830
_cell_formula_units_Z   1
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
  Co  Co0  1  0.00000000  0.05538000  0.28111200  1.0
  Co  Co1  1  0.00000000  0.44615900  0.77776200  1.0
  Co  Co2  1  0.50000000  0.55386900  0.21983400  1.0
  Ni  Ni3  1  0.50000000  0.95488500  0.72425000  1.0
  P  P4  1  0.50000000  0.08602800  0.40497700  1.0
  P  P5  1  0.50000000  0.41814400  0.90414400  1.0
  P  P6  1  0.00000000  0.58815700  0.09523600  1.0
  P  P7  1  0.00000000  0.90440000  0.59745700  1.0
  O  O8  1  0.50000000  0.16378000  0.55255400  1.0
  O  O9  1  0.29500900  0.23354700  0.32676300  1.0
  O  O10  1  0.70499100  0.23354700  0.32676300  1.0
  O  O11  1  0.00000000  0.22284600  0.61329600  1.0
  O  O12  1  0.00000000  0.26954700  0.11544700  1.0
  O  O13  1  0.29198200  0.27634100  0.82958800  1.0
  O  O14  1  0.70801800  0.27634100  0.82958800  1.0
  O  O15  1  0.50000000  0.33608700  0.05511800  1.0
  O  O16  1  0.00000000  0.66626900  0.94556100  1.0
  O  O17  1  0.79409100  0.73202800  0.17135400  1.0
  O  O18  1  0.20590900  0.73202800  0.17135400  1.0
  O  O19  1  0.50000000  0.73527400  0.89170900  1.0
  O  O20  1  0.50000000  0.76917000  0.38401900  1.0
  O  O21  1  0.79487900  0.75377200  0.66891400  1.0
  O  O22  1  0.20512100  0.75377200  0.66891400  1.0
  O  O23  1  0.00000000  0.83863100  0.44428900  1.0

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