MnCr2Ni3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-777895 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnCr2Ni3(PO4)6

MP-ID

mp-777895

Elements

Sites

Density

3.4930

g/cm³

Volume

430.15

Å³

Cell a

8.3582

Cell b

8.3582

Cell c

8.3582

α Angle

61.87

β Angle

61.87

γ Angle

61.87

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
14.79	5.9890	2.2	(1,1,0)
20.67	4.2966	92.3	(1,0,-1)
21.28	4.1758	16.8	(2,1,1)
24.59	3.6209	100.0	(2,1,0)
25.51	3.4911	14.5	(2,0,0)
29.84	2.9945	11.4	(2,2,0)
32.13	2.7859	15.8	(2,0,-1)
33.06	2.7095	3.8	(2,1,-1)
33.85	2.6483	64.8	(3,2,1)
36.21	2.4806	44.9	(2,-1,-1)
36.58	2.4567	8.3	(3,1,0)
37.65	2.3889	1.5	(3,3,2)
39.03	2.3076	2.8	(3,2,0)
42.06	2.1483	2.1	(2,0,-2)
43.34	2.0879	11.7	(4,2,2)
44.26	2.0465	2.0	(3,1,-1)
45.43	1.9964	5.2	(4,1,1)
45.64	1.9878	3.9	(4,3,2)
46.64	1.9476	1.5	(4,3,3)
47.60	1.9103	1.0	(3,2,-1)
48.48	1.8779	33.9	(4,3,1)
49.61	1.8376	5.7	(4,1,0)
49.84	1.8296	2.0	(2,2,-2)
50.40	1.8105	25.5	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.19404

eV/atom

Energy/atom

-7.66772

eV/atom

Energy above Hull

0.1013

eV/atom

Uncorrected Energy

-6.8406

eV/atom

Volume/atom

11.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0854

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039720

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

1.3763

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7024

smaller = more stable mixing

VEC

4.861

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.483

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkhm aaaczcyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777895

Reference Citation

The crystal structure and related material properties of MnCr2Ni3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-777895, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MnCr2Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35814548
_cell_length_b   8.35814548
_cell_length_c   8.35814558
_cell_angle_alpha   61.86949419
_cell_angle_beta   61.86949419
_cell_angle_gamma   61.86949302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCr2Ni3(PO4)6
_chemical_formula_sum   'Mn1 Cr2 Ni3 P6 O24'
_cell_volume   430.15230028
_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  0.14250700  0.14250700  0.14250700  1.0
  Cr  Cr1  1  0.99834000  0.99834000  0.99834000  1.0
  Cr  Cr2  1  0.49962400  0.49962400  0.49962400  1.0
  Ni  Ni3  1  0.85686300  0.85686300  0.85686300  1.0
  Ni  Ni4  1  0.64185200  0.64185200  0.64185200  1.0
  Ni  Ni5  1  0.35809000  0.35809000  0.35809000  1.0
  P  P6  1  0.74963800  0.45350900  0.04926000  1.0
  P  P7  1  0.45350900  0.04926000  0.74963800  1.0
  P  P8  1  0.04926000  0.74963800  0.45350900  1.0
  P  P9  1  0.95391500  0.25123500  0.54379500  1.0
  P  P10  1  0.54379500  0.95391500  0.25123500  1.0
  P  P11  1  0.25123500  0.54379500  0.95391500  1.0
  O  O12  1  0.89589000  0.68107800  0.48450700  1.0
  O  O13  1  0.68107800  0.48450700  0.89589000  1.0
  O  O14  1  0.94643900  0.09251200  0.74498300  1.0
  O  O15  1  0.48450700  0.89589000  0.68107800  1.0
  O  O16  1  0.99781200  0.17879000  0.38346300  1.0
  O  O17  1  0.74807000  0.39808000  0.56094700  1.0
  O  O18  1  0.74498300  0.94643900  0.09251200  1.0
  O  O19  1  0.56094700  0.74807000  0.39808000  1.0
  O  O20  1  0.82192500  0.60700600  0.01255200  1.0
  O  O21  1  0.39808000  0.56094700  0.74807000  1.0
  O  O22  1  0.91187900  0.24656800  0.06172600  1.0
  O  O23  1  0.60700600  0.01255200  0.82192500  1.0
  O  O24  1  0.38346300  0.99781200  0.17879000  1.0
  O  O25  1  0.09251200  0.74498300  0.94643900  1.0
  O  O26  1  0.60197100  0.43166700  0.25491900  1.0
  O  O27  1  0.17879000  0.38346300  0.99781200  1.0
  O  O28  1  0.43166700  0.25491900  0.60197100  1.0
  O  O29  1  0.24656800  0.06172600  0.91187900  1.0
  O  O30  1  0.25491900  0.60197100  0.43166700  1.0
  O  O31  1  0.01255200  0.82192500  0.60700600  1.0
  O  O32  1  0.50603800  0.10308300  0.32946600  1.0
  O  O33  1  0.06172600  0.91187900  0.24656800  1.0
  O  O34  1  0.32946600  0.50603800  0.10308300  1.0
  O  O35  1  0.10308300  0.32946600  0.50603800  1.0

Get direct link