Co2Ni3Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758112 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Co2Ni3Sb(PO4)6

MP-ID

mp-758112

Elements

Sites

Density

3.6818

g/cm³

Volume

444.49

Å³

Cell a

8.4709

Cell b

8.6651

Cell c

8.6651

α Angle

60.00

β Angle

59.24

γ Angle

59.24

Space Group

Point Group

Crystal System

Trigonal

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
12.56	7.0472	8.4	(1,1,1)
12.95	6.8357	3.8	(1,0,0)
14.63	6.0557	6.7	(1,1,0)
20.50	4.3326	50.0	(1,2,1)
20.50	4.3326	100.0	(1,1,2)
20.99	4.2332	10.7	(2,1,1)
20.99	4.2332	21.3	(1,0,-1)
24.11	3.6908	2.6	(1,2,0)
24.32	3.6594	24.8	(2,2,1)
24.32	3.6594	82.7	(2,1,2)
24.74	3.5990	3.8	(2,1,0)
25.28	3.5236	10.7	(2,2,2)
25.28	3.5236	5.4	(0,0,2)
26.07	3.4179	2.6	(2,0,0)
29.50	3.0278	6.9	(2,2,0)
29.50	3.0278	13.8	(2,0,2)
31.85	2.8096	18.3	(2,3,2)
32.34	2.7684	1.3	(1,0,-2)
32.76	2.7337	2.9	(2,3,1)
32.76	2.7337	3.0	(1,2,-1)
32.82	2.7290	1.7	(3,1,1)
33.39	2.6834	78.0	(3,2,1)
33.39	2.6834	15.4	(1,-1,-2)
35.90	2.5014	43.0	(2,3,3)

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Energy Properties

Formation Energy/atom

-2.05952

eV/atom

Energy/atom

-7.25341

eV/atom

Energy above Hull

0.1077

eV/atom

Uncorrected Energy

-6.4927

eV/atom

Volume/atom

12.35

Å³

c/a Ratio

1.0229

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.1951

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027440

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

1.7276

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.687%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6571

smaller = more stable mixing

VEC

4.972

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.779

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbkn aaadzjzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758112

Reference Citation

The crystal structure and related material properties of Co2Ni3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758112, 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_Co2Ni3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47085401
_cell_length_b   8.66509927
_cell_length_c   8.66509853
_cell_angle_alpha   59.99999493
_cell_angle_beta   59.23849486
_cell_angle_gamma   59.23849433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2Ni3Sb(PO4)6
_chemical_formula_sum   'Co2 Ni3 Sb1 P6 O24'
_cell_volume   444.49137719
_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  0.02856700  0.99047700  0.99047700  1.0
  Co  Co1  1  0.49861000  0.50046400  0.50046400  1.0
  Ni  Ni2  1  0.07019400  0.64326900  0.64326900  1.0
  Ni  Ni3  1  0.43503400  0.85498900  0.85498900  1.0
  Ni  Ni4  1  0.92353400  0.35882200  0.35882200  1.0
  Sb  Sb5  1  0.57416500  0.14194500  0.14194500  1.0
  P  P6  1  0.24435600  0.25516300  0.54725300  1.0
  P  P7  1  0.24435600  0.95322800  0.25516300  1.0
  P  P8  1  0.24435600  0.54725300  0.95322800  1.0
  P  P9  1  0.74733200  0.45987700  0.04816600  1.0
  P  P10  1  0.74733200  0.04816600  0.74462400  1.0
  P  P11  1  0.74733200  0.74462400  0.45987700  1.0
  O  O12  1  0.06663300  0.10819300  0.32084500  1.0
  O  O13  1  0.06663300  0.50432900  0.10819300  1.0
  O  O14  1  0.06663300  0.32084500  0.50432900  1.0
  O  O15  1  0.22189600  0.09430200  0.74496400  1.0
  O  O16  1  0.43875100  0.18105600  0.38939400  1.0
  O  O17  1  0.28529500  0.40499800  0.55808200  1.0
  O  O18  1  0.22189600  0.93883800  0.09430200  1.0
  O  O19  1  0.28529500  0.75162500  0.40499800  1.0
  O  O20  1  0.56057100  0.60846500  0.01325000  1.0
  O  O21  1  0.28529500  0.55808200  0.75162500  1.0
  O  O22  1  0.77624000  0.25122000  0.06319400  1.0
  O  O23  1  0.56057100  0.01325000  0.81771300  1.0
  O  O24  1  0.43875100  0.99079900  0.18105600  1.0
  O  O25  1  0.22189600  0.74496400  0.93883800  1.0
  O  O26  1  0.71477200  0.43785300  0.25190100  1.0
  O  O27  1  0.43875100  0.38939400  0.99079900  1.0
  O  O28  1  0.71477200  0.25190100  0.59547500  1.0
  O  O29  1  0.77624000  0.06319400  0.90934600  1.0
  O  O30  1  0.71477200  0.59547500  0.43785300  1.0
  O  O31  1  0.56057100  0.81771300  0.60846500  1.0
  O  O32  1  0.77624000  0.90934600  0.25122000  1.0
  O  O33  1  0.93411900  0.68340700  0.48754700  1.0
  O  O34  1  0.93411900  0.48754700  0.89492700  1.0
  O  O35  1  0.93411900  0.89492700  0.68340700  1.0

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