Mn3CrNi2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758927 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3CrNi2(PO4)6

MP-ID

mp-758927

Elements

Sites

Density

3.4811

g/cm³

Volume

431.24

Å³

Cell a

8.4338

Cell b

8.4338

Cell c

8.4338

α Angle

60.74

β Angle

60.74

γ Angle

60.74

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
14.77	5.9961	4.8	(1,1,0)
20.83	4.2638	93.6	(1,0,-1)
21.07	4.2164	8.2	(2,1,1)
24.60	3.6195	100.0	(2,1,0)
25.64	3.4748	21.1	(2,0,0)
29.80	2.9981	9.5	(2,2,0)
32.37	2.7659	17.7	(2,0,-1)
33.26	2.6936	8.8	(2,1,-1)
33.57	2.6696	68.4	(3,2,1)
36.50	2.4617	40.2	(2,-1,-1)
36.64	2.4525	1.5	(3,1,0)
37.07	2.4254	2.8	(3,3,2)
39.01	2.3089	1.5	(3,2,0)
42.40	2.1319	1.8	(2,0,-2)
42.90	2.1082	11.7	(4,2,2)
44.51	2.0355	2.6	(3,1,-1)
45.05	2.0123	4.5	(4,3,2)
45.38	1.9987	5.9	(4,1,1)
48.15	1.8898	37.1	(4,3,1)
49.74	1.8331	4.6	(4,1,0)
50.43	1.8097	25.7	(4,2,0)
53.53	1.7119	4.2	(4,4,4)
54.33	1.6885	1.4	(3,0,-2)
54.64	1.6796	3.3	(4,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.30752

eV/atom

Energy/atom

-7.86150

eV/atom

Energy above Hull

0.0305

eV/atom

Uncorrected Energy

-7.0678

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039420

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

0.9274

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7252

smaller = more stable mixing

VEC

4.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.461

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyxrn aaadznot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758927

Reference Citation

The crystal structure and related material properties of Mn3CrNi2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758927, 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_Mn3CrNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43377652
_cell_length_b   8.43377652
_cell_length_c   8.43377641
_cell_angle_alpha   60.73739631
_cell_angle_beta   60.73739631
_cell_angle_gamma   60.73739675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CrNi2(PO4)6
_chemical_formula_sum   'Mn3 Cr1 Ni2 P6 O24'
_cell_volume   431.23901440
_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  0.14173900  0.14173900  0.14173900  1.0
  Mn  Mn1  1  0.35844400  0.35844400  0.35844400  1.0
  Mn  Mn2  1  0.64202700  0.64202700  0.64202700  1.0
  Cr  Cr3  1  0.85960200  0.85960200  0.85960200  1.0
  Ni  Ni4  1  0.99985900  0.99985900  0.99985900  1.0
  Ni  Ni5  1  0.50058500  0.50058500  0.50058500  1.0
  P  P6  1  0.45700000  0.74964900  0.04213100  1.0
  P  P7  1  0.74964900  0.04213100  0.45700000  1.0
  P  P8  1  0.04213100  0.45700000  0.74964900  1.0
  P  P9  1  0.96016500  0.54133800  0.25021400  1.0
  P  P10  1  0.25021400  0.96016500  0.54133800  1.0
  P  P11  1  0.54133800  0.25021400  0.96016500  1.0
  O  O12  1  0.50422000  0.31451700  0.11995800  1.0
  O  O13  1  0.11995800  0.50422000  0.31451700  1.0
  O  O14  1  0.25543400  0.90988100  0.06037100  1.0
  O  O15  1  0.31451700  0.11995800  0.50422000  1.0
  O  O16  1  0.61390800  0.81163300  0.00937400  1.0
  O  O17  1  0.44404200  0.58310900  0.24290700  1.0
  O  O18  1  0.90988100  0.06037100  0.25543400  1.0
  O  O19  1  0.58310900  0.24290700  0.44404200  1.0
  O  O20  1  0.99098700  0.38291200  0.18925600  1.0
  O  O21  1  0.24290700  0.44404200  0.58310900  1.0
  O  O22  1  0.94561500  0.74092000  0.08953800  1.0
  O  O23  1  0.18925600  0.99098700  0.38291200  1.0
  O  O24  1  0.81163300  0.00937400  0.61390800  1.0
  O  O25  1  0.06037100  0.25543400  0.90988100  1.0
  O  O26  1  0.76003000  0.55450500  0.41378200  1.0
  O  O27  1  0.00937400  0.61390800  0.81163300  1.0
  O  O28  1  0.41378200  0.76003000  0.55450500  1.0
  O  O29  1  0.08953800  0.94561500  0.74092000  1.0
  O  O30  1  0.55450500  0.41378200  0.76003000  1.0
  O  O31  1  0.38291200  0.18925600  0.99098700  1.0
  O  O32  1  0.68926800  0.88332800  0.48775600  1.0
  O  O33  1  0.74092000  0.08953800  0.94561500  1.0
  O  O34  1  0.88332800  0.48775600  0.68926800  1.0
  O  O35  1  0.48775600  0.68926800  0.88332800  1.0

Get direct link