Mn2Cr(PO4)3

High-Entropy Materials HEA

MP-ID: mp-776158 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Mn2Cr(PO4)3

MP-ID

mp-776158

Elements

Sites

Density

3.3623

g/cm³

Volume

441.31

Å³

Cell a

8.4452

Cell b

8.4452

Cell c

8.4452

α Angle

61.61

β Angle

61.61

γ Angle

61.61

Space Group

R-3c

Point Group

-3m

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
14.66	6.0410	2.0	(1,1,0)
20.54	4.3251	73.1	(1,0,-1)
21.05	4.2201	10.1	(2,1,1)
24.38	3.6510	100.0	(2,1,0)
25.33	3.5167	13.2	(2,0,0)
29.57	3.0205	7.7	(2,2,0)
31.91	2.8046	10.1	(2,0,-1)
31.91	2.8046	5.1	(2,-1,0)
32.82	2.7286	4.1	(2,1,-1)
33.49	2.6755	62.5	(3,2,1)
35.97	2.4971	39.1	(2,-1,-1)
36.28	2.4764	4.0	(3,1,0)
38.69	2.3273	2.6	(3,2,0)
41.77	2.1625	1.0	(2,0,-2)
42.86	2.1101	8.4	(4,2,2)
43.93	2.0611	1.9	(3,1,-1)
45.02	2.0137	5.1	(4,1,1)
45.11	2.0100	3.7	(4,3,2)
47.97	1.8964	26.9	(4,3,1)
49.20	1.8520	4.9	(4,1,0)
49.48	1.8421	1.9	(2,2,-2)
49.96	1.8255	25.4	(4,2,0)
53.51	1.7126	1.4	(3,0,-2)
53.85	1.7026	3.8	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.40509

eV/atom

Energy/atom

-8.16060

eV/atom

Energy above Hull

0.0894

eV/atom

Uncorrected Energy

-7.4062

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0216

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049900

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

1.0831

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.328%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7522

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.835

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkjf aaaczfbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776158

Reference Citation

The crystal structure and related material properties of Mn2Cr(PO4)3 were obtained from the Materials Project database (MP-ID: mp-776158, 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_Mn2Cr(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44516397
_cell_length_b   8.44516397
_cell_length_c   8.44516461
_cell_angle_alpha   61.61267189
_cell_angle_beta   61.61267189
_cell_angle_gamma   61.61267024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Cr(PO4)3
_chemical_formula_sum   'Mn4 Cr2 P6 O24'
_cell_volume   441.30718764
_cell_formula_units_Z   2
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  0.85517900  0.85517900  0.85517900  1.0
  Mn  Mn1  1  0.64482100  0.64482100  0.64482100  1.0
  Mn  Mn2  1  0.35517900  0.35517900  0.35517900  1.0
  Mn  Mn3  1  0.14482100  0.14482100  0.14482100  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.50000000  0.50000000  0.50000000  1.0
  P  P6  1  0.95193800  0.25000000  0.54806200  1.0
  P  P7  1  0.54806200  0.95193800  0.25000000  1.0
  P  P8  1  0.25000000  0.54806200  0.95193800  1.0
  P  P9  1  0.75000000  0.45193800  0.04806200  1.0
  P  P10  1  0.45193800  0.04806200  0.75000000  1.0
  P  P11  1  0.04806200  0.75000000  0.45193800  1.0
  O  O12  1  0.89353600  0.68162900  0.48758200  1.0
  O  O13  1  0.68162900  0.48758200  0.89353600  1.0
  O  O14  1  0.93710000  0.09452400  0.75127200  1.0
  O  O15  1  0.48758200  0.89353600  0.68162900  1.0
  O  O16  1  0.98758200  0.18162900  0.39353600  1.0
  O  O17  1  0.74872800  0.40547600  0.56290000  1.0
  O  O18  1  0.75127200  0.93710000  0.09452400  1.0
  O  O19  1  0.56290000  0.74872800  0.40547600  1.0
  O  O20  1  0.81837100  0.60646400  0.01241800  1.0
  O  O21  1  0.40547600  0.56290000  0.74872800  1.0
  O  O22  1  0.90547600  0.24872800  0.06290000  1.0
  O  O23  1  0.60646400  0.01241800  0.81837100  1.0
  O  O24  1  0.39353600  0.98758200  0.18162900  1.0
  O  O25  1  0.09452400  0.75127200  0.93710000  1.0
  O  O26  1  0.59452400  0.43710000  0.25127200  1.0
  O  O27  1  0.18162900  0.39353600  0.98758200  1.0
  O  O28  1  0.43710000  0.25127200  0.59452400  1.0
  O  O29  1  0.24872800  0.06290000  0.90547600  1.0
  O  O30  1  0.25127200  0.59452400  0.43710000  1.0
  O  O31  1  0.01241800  0.81837100  0.60646400  1.0
  O  O32  1  0.51241800  0.10646400  0.31837100  1.0
  O  O33  1  0.06290000  0.90547600  0.24872800  1.0
  O  O34  1  0.31837100  0.51241800  0.10646400  1.0
  O  O35  1  0.10646400  0.31837100  0.51241800  1.0

Get direct link