Mn2Ni3Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776222 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2Ni3Sb(PO4)6

MP-ID

mp-776222

Elements

Sites

Density

3.5205

g/cm³

Volume

461.08

Å³

Cell a

8.6410

Cell b

8.6410

Cell c

8.6410

α Angle

60.47

β Angle

60.47

γ Angle

60.47

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
12.47	7.0970	6.7	(1,0,0)
12.59	7.0302	3.1	(1,1,1)
14.45	6.1316	4.5	(1,1,0)
20.41	4.3512	100.0	(1,0,-1)
20.56	4.3203	27.0	(2,1,1)
23.99	3.7095	1.9	(1,1,-1)
24.05	3.6999	79.5	(2,1,0)
24.18	3.6808	2.3	(2,2,1)
25.10	3.5485	10.0	(2,0,0)
25.34	3.5151	1.2	(2,2,2)
29.13	3.0658	17.8	(2,2,0)
31.70	2.8229	13.4	(2,0,-1)
31.84	2.8102	1.3	(3,1,1)
31.99	2.7977	1.1	(3,2,2)
32.56	2.7500	3.6	(2,1,-1)
32.75	2.7343	68.2	(3,2,1)
35.74	2.5122	14.4	(1,1,-2)
35.74	2.5122	28.9	(2,-1,-1)
35.83	2.5062	10.4	(3,1,0)
36.09	2.4885	3.2	(3,3,2)
38.12	2.3607	2.2	(3,2,0)
41.51	2.1756	4.1	(2,0,-2)
41.82	2.1602	10.7	(4,2,2)
43.55	2.0784	2.4	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.19268

eV/atom

Energy/atom

-7.49927

eV/atom

Energy above Hull

0.0822

eV/atom

Uncorrected Energy

-6.7369

eV/atom

Volume/atom

12.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028190

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

0.7645

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.863%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6912

smaller = more stable mixing

VEC

4.861

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkiw aaadzjxx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776222

Reference Citation

The crystal structure and related material properties of Mn2Ni3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776222, 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_Mn2Ni3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64101804
_cell_length_b   8.64101804
_cell_length_c   8.64101822
_cell_angle_alpha   60.47072665
_cell_angle_beta   60.47072665
_cell_angle_gamma   60.47072612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Ni3Sb(PO4)6
_chemical_formula_sum   'Mn2 Ni3 Sb1 P6 O24'
_cell_volume   461.08012388
_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
  Mn  Mn0  1  0.00621900  0.00621900  0.00621900  1.0
  Mn  Mn1  1  0.49937400  0.49937400  0.49937400  1.0
  Ni  Ni2  1  0.14442800  0.14442800  0.14442800  1.0
  Ni  Ni3  1  0.35669500  0.35669500  0.35669500  1.0
  Ni  Ni4  1  0.64216900  0.64216900  0.64216900  1.0
  Sb  Sb5  1  0.85692100  0.85692100  0.85692100  1.0
  P  P6  1  0.74600600  0.04564700  0.45536400  1.0
  P  P7  1  0.04564700  0.45536400  0.74600600  1.0
  P  P8  1  0.45536400  0.74600600  0.04564700  1.0
  P  P9  1  0.54046000  0.25356900  0.95285300  1.0
  P  P10  1  0.95285300  0.54046000  0.25356900  1.0
  P  P11  1  0.25356900  0.95285300  0.54046000  1.0
  O  O12  1  0.31014500  0.10700900  0.51296000  1.0
  O  O13  1  0.51296000  0.31014500  0.10700900  1.0
  O  O14  1  0.90758200  0.06078600  0.26380600  1.0
  O  O15  1  0.10700900  0.51296000  0.31014500  1.0
  O  O16  1  0.81321400  0.00917800  0.61408500  1.0
  O  O17  1  0.58979600  0.24148700  0.44519500  1.0
  O  O18  1  0.06078600  0.26380600  0.90758200  1.0
  O  O19  1  0.24148700  0.44519500  0.58979600  1.0
  O  O20  1  0.39174500  0.18481900  0.98803800  1.0
  O  O21  1  0.44519500  0.58979600  0.24148700  1.0
  O  O22  1  0.74407200  0.08722900  0.93530100  1.0
  O  O23  1  0.98803800  0.39174500  0.18481900  1.0
  O  O24  1  0.00917800  0.61408400  0.81321400  1.0
  O  O25  1  0.26380600  0.90758200  0.06078600  1.0
  O  O26  1  0.55944000  0.40963600  0.75517600  1.0
  O  O27  1  0.61408400  0.81321400  0.00917800  1.0
  O  O28  1  0.75517600  0.55944000  0.40963600  1.0
  O  O29  1  0.93530100  0.74407200  0.08722900  1.0
  O  O30  1  0.40963600  0.75517600  0.55944000  1.0
  O  O31  1  0.18481900  0.98803800  0.39174500  1.0
  O  O32  1  0.89208300  0.49801900  0.67949800  1.0
  O  O33  1  0.08722900  0.93530100  0.74407200  1.0
  O  O34  1  0.49801900  0.67949800  0.89208300  1.0
  O  O35  1  0.67949800  0.89208300  0.49801900  1.0

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