Ni5Te(PO4)6

High-Entropy Materials HEA

MP-ID: mp-850365 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ni5Te(PO4)6

MP-ID

mp-850365

Elements

Sites

Density

3.6889

g/cm³

Volume

446.05

Å³

Cell a

8.5025

Cell b

8.5025

Cell c

8.5025

α Angle

61.17

β Angle

61.17

γ Angle

61.17

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
12.57	7.0432	6.4	(1,0,0)
12.87	6.8804	2.9	(1,1,1)
14.61	6.0634	5.5	(1,1,0)
20.53	4.3261	100.0	(1,0,-1)
20.90	4.2499	21.2	(2,1,1)
24.14	3.6862	2.0	(1,1,-1)
24.30	3.6623	68.8	(2,1,0)
24.62	3.6158	2.5	(2,2,1)
25.29	3.5216	11.4	(2,0,0)
25.90	3.4402	1.6	(2,2,2)
29.46	3.0317	13.5	(2,2,0)
31.90	2.8058	11.8	(2,0,-1)
32.27	2.7743	1.3	(3,1,1)
32.63	2.7439	1.2	(3,2,2)
32.79	2.7311	4.7	(2,1,-1)
33.27	2.6926	61.2	(3,2,1)
35.96	2.4977	42.4	(2,-1,-1)
36.18	2.4827	8.3	(3,1,0)
36.84	2.4396	3.9	(3,3,2)
38.55	2.3354	2.5	(3,2,0)
41.76	2.1630	4.5	(2,0,-2)
42.54	2.1250	11.6	(4,2,2)
43.88	2.0635	1.3	(3,1,-1)
44.35	2.0426	1.6	(4,2,1)

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Energy Properties

Formation Energy/atom

-2.02328

eV/atom

Energy/atom

-7.11461

eV/atom

Energy above Hull

0.0831

eV/atom

Uncorrected Energy

-6.3037

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.1066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020420

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

0.9861

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6524

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwwrp aaadzrql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850365

Reference Citation

The crystal structure and related material properties of Ni5Te(PO4)6 were obtained from the Materials Project database (MP-ID: mp-850365, 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_Ni5Te(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50249465
_cell_length_b   8.50249465
_cell_length_c   8.50249493
_cell_angle_alpha   61.16754782
_cell_angle_beta   61.16754782
_cell_angle_gamma   61.16754527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5Te(PO4)6
_chemical_formula_sum   'Ni5 Te1 P6 O24'
_cell_volume   446.05177551
_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
  Ni  Ni0  1  0.99287400  0.99287400  0.99287400  1.0
  Ni  Ni1  1  0.64242700  0.64242700  0.64242700  1.0
  Ni  Ni2  1  0.50068500  0.50068500  0.50068500  1.0
  Ni  Ni3  1  0.85635400  0.85635400  0.85635400  1.0
  Ni  Ni4  1  0.35957300  0.35957300  0.35957300  1.0
  Te  Te5  1  0.14190000  0.14190000  0.14190000  1.0
  P  P6  1  0.95198300  0.25567200  0.54903800  1.0
  P  P7  1  0.54903800  0.95198300  0.25567200  1.0
  P  P8  1  0.25567200  0.54903800  0.95198300  1.0
  P  P9  1  0.74308000  0.46182600  0.04915700  1.0
  P  P10  1  0.46182600  0.04915700  0.74308000  1.0
  P  P11  1  0.04915700  0.74308000  0.46182600  1.0
  O  O12  1  0.49924600  0.10853300  0.32328100  1.0
  O  O13  1  0.32328100  0.49924600  0.10853300  1.0
  O  O14  1  0.10853300  0.32328100  0.49924600  1.0
  O  O15  1  0.94419600  0.09020200  0.73887900  1.0
  O  O16  1  0.98848900  0.18478700  0.38364500  1.0
  O  O17  1  0.75489900  0.40597900  0.55679800  1.0
  O  O18  1  0.73887900  0.94419600  0.09020200  1.0
  O  O19  1  0.55679800  0.75489900  0.40597900  1.0
  O  O20  1  0.81732800  0.60854500  0.01452200  1.0
  O  O21  1  0.40597900  0.55679800  0.75489900  1.0
  O  O22  1  0.91541900  0.25221800  0.06007300  1.0
  O  O23  1  0.60854500  0.01452200  0.81732800  1.0
  O  O24  1  0.38364500  0.98848900  0.18478700  1.0
  O  O25  1  0.09020200  0.73887900  0.94419600  1.0
  O  O26  1  0.59746400  0.43294000  0.25067600  1.0
  O  O27  1  0.18478700  0.38364500  0.98848900  1.0
  O  O28  1  0.43294000  0.25067600  0.59746400  1.0
  O  O29  1  0.25221800  0.06007300  0.91541900  1.0
  O  O30  1  0.25067600  0.59746400  0.43294000  1.0
  O  O31  1  0.01452200  0.81732800  0.60854500  1.0
  O  O32  1  0.06007300  0.91541900  0.25221800  1.0
  O  O33  1  0.89449400  0.68685100  0.48596800  1.0
  O  O34  1  0.68685100  0.48596800  0.89449400  1.0
  O  O35  1  0.48596800  0.89449400  0.68685100  1.0

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