MnCr(PO4)2

High-Entropy Materials HEA

MP-ID: mp-780896 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnCr(PO4)2

MP-ID

mp-780896

Elements

Sites

Density

3.4047

g/cm³

Volume

434.38

Å³

Cell a

8.4008

Cell b

8.4008

Cell c

8.4008

α Angle

61.61

β Angle

61.61

γ Angle

61.61

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
14.74	6.0092	2.1	(1,1,0)
20.64	4.3023	73.2	(1,0,-1)
21.16	4.1979	10.2	(2,1,1)
24.51	3.6318	100.0	(2,1,0)
25.46	3.4982	14.2	(2,0,0)
29.73	3.0046	7.0	(2,2,0)
32.08	2.7899	15.0	(2,0,-1)
33.00	2.7142	4.1	(2,1,-1)
33.68	2.6614	61.1	(3,2,1)
36.16	2.4840	12.8	(1,1,-2)
36.16	2.4840	25.5	(2,-1,-1)
36.47	2.4634	1.5	(3,1,0)
36.47	2.4634	3.0	(3,0,1)
38.90	2.3151	2.5	(3,2,0)
43.10	2.0990	8.6	(4,2,2)
44.17	2.0503	2.0	(3,1,-1)
44.83	2.0216	1.2	(4,2,1)
45.27	2.0031	4.2	(4,1,1)
45.36	1.9995	3.8	(4,3,2)
48.24	1.8864	27.3	(4,3,1)
49.47	1.8423	5.3	(4,1,0)
49.76	1.8324	1.8	(2,2,-2)
50.24	1.8159	24.7	(4,2,0)
53.81	1.7036	1.4	(3,0,-2)

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Energy Properties

Formation Energy/atom

-2.43581

eV/atom

Energy/atom

-8.20496

eV/atom

Energy above Hull

0.0841

eV/atom

Uncorrected Energy

-7.4414

eV/atom

Volume/atom

12.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048340

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.6010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7468

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.030

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwctu aaadzowa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780896

Reference Citation

The crystal structure and related material properties of MnCr(PO4)2 were obtained from the Materials Project database (MP-ID: mp-780896, 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_MnCr(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.40077493
_cell_length_b   8.40077493
_cell_length_c   8.40077485
_cell_angle_alpha   61.61217058
_cell_angle_beta   61.61217058
_cell_angle_gamma   61.61216695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCr(PO4)2
_chemical_formula_sum   'Mn3 Cr3 P6 O24'
_cell_volume   434.38026708
_cell_formula_units_Z   3
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  0.64473600  0.64473600  0.64473600  1.0
  Mn  Mn1  1  0.85519100  0.85519100  0.85519100  1.0
  Mn  Mn2  1  0.35484100  0.35484100  0.35484100  1.0
  Cr  Cr3  1  0.99955500  0.99955500  0.99955500  1.0
  Cr  Cr4  1  0.14230100  0.14230100  0.14230100  1.0
  Cr  Cr5  1  0.49981200  0.49981200  0.49981200  1.0
  P  P6  1  0.95310900  0.24937500  0.54667600  1.0
  P  P7  1  0.54667600  0.95310900  0.24937500  1.0
  P  P8  1  0.24937500  0.54667600  0.95310900  1.0
  P  P9  1  0.74973600  0.45181100  0.04885300  1.0
  P  P10  1  0.45181100  0.04885300  0.74973600  1.0
  P  P11  1  0.04885300  0.74973600  0.45181100  1.0
  O  O12  1  0.51241500  0.10597400  0.31980200  1.0
  O  O13  1  0.31980200  0.51241500  0.10597400  1.0
  O  O14  1  0.10597400  0.31980200  0.51241500  1.0
  O  O15  1  0.93693100  0.09512800  0.75048600  1.0
  O  O16  1  0.99641100  0.17732300  0.39140800  1.0
  O  O17  1  0.74941900  0.40491600  0.56028400  1.0
  O  O18  1  0.75048600  0.93693100  0.09512800  1.0
  O  O19  1  0.56028400  0.74941900  0.40491600  1.0
  O  O20  1  0.82202200  0.60522100  0.01031000  1.0
  O  O21  1  0.40491600  0.56028400  0.74941900  1.0
  O  O22  1  0.90653700  0.24745000  0.06521700  1.0
  O  O23  1  0.60522100  0.01031000  0.82202200  1.0
  O  O24  1  0.39140800  0.99641100  0.17732300  1.0
  O  O25  1  0.09512800  0.75048600  0.93693100  1.0
  O  O26  1  0.59688100  0.43535300  0.25252700  1.0
  O  O27  1  0.17732300  0.39140800  0.99641100  1.0
  O  O28  1  0.43535300  0.25252700  0.59688100  1.0
  O  O29  1  0.24745000  0.06521700  0.90653700  1.0
  O  O30  1  0.25252700  0.59688100  0.43535300  1.0
  O  O31  1  0.01031000  0.82202200  0.60522100  1.0
  O  O32  1  0.06521700  0.90653700  0.24745000  1.0
  O  O33  1  0.89632000  0.67728000  0.48838300  1.0
  O  O34  1  0.67728000  0.48838300  0.89632000  1.0
  O  O35  1  0.48838300  0.89632000  0.67728000  1.0

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