Nb3Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775225 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Nb3Ni(PO4)6

MP-ID

mp-775225

Elements

Sites

Density

3.0176

g/cm³

Volume

499.25

Å³

Cell a

9.0089

Cell b

9.0089

Cell c

9.0089

α Angle

58.50

β Angle

58.50

γ Angle

58.50

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
12.27	7.2147	2.0	(1,0,0)
14.07	6.2948	48.8	(1,1,0)
19.72	4.5021	100.0	(2,1,1)
20.17	4.4018	64.9	(1,0,-1)
23.48	3.7882	80.2	(2,1,0)
23.93	3.7190	1.6	(2,2,2)
28.36	3.1474	65.6	(2,2,0)
31.30	2.8579	12.2	(2,0,-1)
31.49	2.8408	42.5	(3,2,1)
34.23	2.6195	4.9	(3,3,2)
35.05	2.5603	27.3	(3,1,0)
35.32	2.5414	25.1	(2,-1,-1)
40.06	2.2511	5.2	(4,2,2)
41.01	2.2009	1.9	(2,0,-2)
41.82	2.1603	4.6	(4,3,2)
42.20	2.1416	2.3	(4,3,3)
42.28	2.1377	2.1	(4,2,1)
42.85	2.1105	3.3	(3,1,-1)
43.11	2.0983	3.4	(3,3,0)
43.56	2.0776	2.6	(3,0,-1)
45.24	2.0042	19.0	(4,3,1)
45.90	1.9773	17.6	(3,2,-1)
47.20	1.9258	6.9	(4,4,2)
48.03	1.8941	14.7	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.69267

eV/atom

Energy/atom

-8.20232

eV/atom

Energy above Hull

0.0056

eV/atom

Uncorrected Energy

-7.6426

eV/atom

Volume/atom

14.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0640

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

1.1341

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.879%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6784

smaller = more stable mixing

VEC

4.441

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.475

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjmv aaaczbzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775225

Reference Citation

The crystal structure and related material properties of Nb3Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775225, 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_Nb3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00886071
_cell_length_b   9.00886071
_cell_length_c   9.00886046
_cell_angle_alpha   58.49838760
_cell_angle_beta   58.49838760
_cell_angle_gamma   58.49838604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni(PO4)6
_chemical_formula_sum   'Nb3 Ni1 P6 O24'
_cell_volume   499.24520643
_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
  Nb  Nb0  1  0.14035000  0.14035000  0.14035000  1.0
  Nb  Nb1  1  0.35848200  0.35848200  0.35848200  1.0
  Nb  Nb2  1  0.64011200  0.64011200  0.64011200  1.0
  Ni  Ni3  1  0.85686700  0.85686700  0.85686700  1.0
  P  P4  1  0.75068500  0.03210700  0.47250900  1.0
  P  P5  1  0.03210700  0.47250900  0.75068500  1.0
  P  P6  1  0.47250900  0.75068500  0.03210700  1.0
  P  P7  1  0.54036300  0.24148500  0.96564400  1.0
  P  P8  1  0.96564400  0.54036300  0.24148500  1.0
  P  P9  1  0.24148500  0.96564400  0.54036300  1.0
  O  O10  1  0.28418600  0.13274600  0.49904400  1.0
  O  O11  1  0.49904400  0.28418600  0.13274600  1.0
  O  O12  1  0.92011300  0.06200200  0.28949100  1.0
  O  O13  1  0.13274600  0.49904400  0.28418600  1.0
  O  O14  1  0.58061300  0.20953900  0.43241200  1.0
  O  O15  1  0.77600500  0.01206200  0.63430600  1.0
  O  O16  1  0.06200200  0.28949100  0.92011300  1.0
  O  O17  1  0.20953900  0.43241200  0.58061200  1.0
  O  O18  1  0.43241200  0.58061200  0.20953900  1.0
  O  O19  1  0.36459000  0.21962500  0.99705200  1.0
  O  O20  1  0.71544600  0.07826100  0.94002300  1.0
  O  O21  1  0.99705200  0.36459000  0.21962500  1.0
  O  O22  1  0.01206200  0.63430600  0.77600500  1.0
  O  O23  1  0.28949100  0.92011300  0.06200200  1.0
  O  O24  1  0.63430600  0.77600500  0.01206200  1.0
  O  O25  1  0.56098300  0.42053100  0.79069300  1.0
  O  O26  1  0.79069300  0.56098300  0.42053100  1.0
  O  O27  1  0.94002300  0.71544600  0.07826100  1.0
  O  O28  1  0.21962500  0.99705200  0.36459000  1.0
  O  O29  1  0.42053100  0.79069300  0.56098300  1.0
  O  O30  1  0.86469400  0.49773500  0.71924100  1.0
  O  O31  1  0.07826100  0.94002300  0.71544600  1.0
  O  O32  1  0.49773500  0.71924100  0.86469400  1.0
  O  O33  1  0.71924100  0.86469400  0.49773500  1.0

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