Mn3VCr2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-760303 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3VCr2(PO4)6

MP-ID

mp-760303

Elements

Sites

Density

3.3037

g/cm³

Volume

447.13

Å³

Cell a

8.4839

Cell b

8.4839

Cell c

8.4839

α Angle

61.58

β Angle

61.58

γ Angle

61.58

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
14.60	6.0675	1.7	(1,1,0)
20.45	4.3431	69.7	(1,0,-1)
20.95	4.2396	8.7	(2,1,1)
24.27	3.6669	100.0	(2,1,0)
25.22	3.5316	13.9	(2,0,0)
29.44	3.0338	6.2	(2,2,0)
31.77	2.8163	9.7	(2,0,-1)
31.77	2.8163	4.9	(2,-1,0)
32.68	2.7401	3.7	(2,1,-1)
33.34	2.6877	62.2	(3,2,1)
35.81	2.5075	37.3	(2,-1,-1)
36.11	2.4871	4.2	(3,1,0)
38.51	2.3375	2.4	(3,2,0)
42.65	2.1198	7.9	(4,2,2)
43.73	2.0698	2.0	(3,1,-1)
44.38	2.0414	1.1	(4,2,1)
44.81	2.0225	4.9	(3,3,0)
44.88	2.0194	3.7	(4,3,2)
47.74	1.9050	25.8	(4,3,1)
48.97	1.8600	5.2	(4,1,0)
49.26	1.8498	1.8	(2,2,-2)
49.73	1.8335	25.2	(4,2,0)
53.27	1.7197	2.0	(3,0,-2)
53.57	1.7108	3.6	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.46518

eV/atom

Energy/atom

-8.21852

eV/atom

Energy above Hull

0.0828

eV/atom

Uncorrected Energy

-7.4632

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044730

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

1.4225

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7483

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.409

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyzzt aaaczbcr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760303

Reference Citation

The crystal structure and related material properties of Mn3VCr2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-760303, 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_Mn3VCr2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48393447
_cell_length_b   8.48393447
_cell_length_c   8.48393423
_cell_angle_alpha   61.58363160
_cell_angle_beta   61.58363160
_cell_angle_gamma   61.58362956
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3VCr2(PO4)6
_chemical_formula_sum   'Mn3 V1 Cr2 P6 O24'
_cell_volume   447.13490074
_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  0.35514200  0.35514200  0.35514200  1.0
  Mn  Mn1  1  0.14549000  0.14549000  0.14549000  1.0
  Mn  Mn2  1  0.64507700  0.64507700  0.64507700  1.0
  V  V3  1  0.85492700  0.85492700  0.85492700  1.0
  Cr  Cr4  1  0.00002300  0.00002300  0.00002300  1.0
  Cr  Cr5  1  0.50113300  0.50113300  0.50113300  1.0
  P  P6  1  0.74927000  0.04740200  0.45325900  1.0
  P  P7  1  0.04740200  0.45325900  0.74927000  1.0
  P  P8  1  0.45325900  0.74927000  0.04740200  1.0
  P  P9  1  0.54784100  0.25011000  0.95040300  1.0
  P  P10  1  0.95040300  0.54784100  0.25011000  1.0
  P  P11  1  0.25011000  0.95040300  0.54784100  1.0
  O  O12  1  0.89816900  0.48869000  0.67686200  1.0
  O  O13  1  0.48869000  0.67686200  0.89816900  1.0
  O  O14  1  0.67686200  0.89816900  0.48869000  1.0
  O  O15  1  0.90524200  0.06400900  0.25105800  1.0
  O  O16  1  0.82897300  0.99162900  0.61050100  1.0
  O  O17  1  0.59858800  0.24743000  0.44856300  1.0
  O  O18  1  0.06400900  0.25105800  0.90524200  1.0
  O  O19  1  0.24743000  0.44856300  0.59858800  1.0
  O  O20  1  0.39588800  0.17756600  0.99170100  1.0
  O  O21  1  0.44856300  0.59858800  0.24743000  1.0
  O  O22  1  0.75337000  0.09022800  0.92937300  1.0
  O  O23  1  0.99170100  0.39588800  0.17756600  1.0
  O  O24  1  0.99162900  0.61050100  0.82897300  1.0
  O  O25  1  0.25105800  0.90524200  0.06400900  1.0
  O  O26  1  0.56633000  0.40111200  0.74715800  1.0
  O  O27  1  0.61050100  0.82897300  0.99162900  1.0
  O  O28  1  0.74715800  0.56633000  0.40111200  1.0
  O  O29  1  0.92937300  0.75337000  0.09022800  1.0
  O  O30  1  0.40111200  0.74715800  0.56633000  1.0
  O  O31  1  0.17756600  0.99170100  0.39588800  1.0
  O  O32  1  0.09022800  0.92937300  0.75337000  1.0
  O  O33  1  0.31608400  0.10173700  0.51965000  1.0
  O  O34  1  0.51965000  0.31608400  0.10173700  1.0
  O  O35  1  0.10173700  0.51965000  0.31608400  1.0

Get direct link