Mn2V3Cr(PO4)6

High-Entropy Materials HEA

MP-ID: mp-769568 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2V3Cr(PO4)6

MP-ID

mp-769568

Elements

Sites

Density

3.2407

g/cm³

Volume

453.24

Å³

Cell a

8.6287

Cell b

8.6287

Cell c

8.6287

α Angle

59.90

β Angle

59.90

γ Angle

59.90

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
20.59	4.3143	8.1	(2,1,1)
20.62	4.3078	46.5	(1,0,-1)
20.62	4.3078	23.2	(1,-1,0)
24.21	3.6760	100.0	(2,1,0)
25.32	3.5182	10.2	(2,0,0)
25.32	3.5182	5.1	(0,0,2)
29.30	3.0484	3.2	(2,2,0)
29.30	3.0484	6.4	(2,0,2)
32.02	2.7954	10.9	(2,0,-1)
32.02	2.7954	5.5	(2,-1,0)
32.83	2.7282	42.2	(3,2,1)
32.83	2.7282	21.1	(2,1,3)
32.87	2.7249	6.2	(2,1,-1)
36.04	2.4921	1.3	(3,3,2)
36.11	2.4871	30.8	(2,-1,-1)
41.88	2.1572	7.3	(4,2,2)
43.88	2.0631	4.9	(4,3,2)
43.92	2.0617	1.1	(4,1,2)
43.96	2.0599	3.0	(3,1,-1)
44.59	2.0323	2.3	(3,3,0)
44.59	2.0323	2.3	(3,0,3)
47.12	1.9288	27.6	(4,3,1)
49.00	1.8589	3.6	(4,1,0)
49.60	1.8380	15.7	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.61114

eV/atom

Energy/atom

-8.34649

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-7.5986

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037510

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

1.5369

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7457

smaller = more stable mixing

VEC

4.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabudup aaadzour

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769568

Reference Citation

The crystal structure and related material properties of Mn2V3Cr(PO4)6 were obtained from the Materials Project database (MP-ID: mp-769568, 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_Mn2V3Cr(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62868132
_cell_length_b   8.62868132
_cell_length_c   8.62868080
_cell_angle_alpha   59.89956080
_cell_angle_beta   59.89956080
_cell_angle_gamma   59.89955713
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2V3Cr(PO4)6
_chemical_formula_sum   'Mn2 V3 Cr1 P6 O24'
_cell_volume   453.23925994
_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  0.99975100  0.99975100  0.99975100  1.0
  Mn  Mn1  1  0.49952300  0.49952300  0.49952300  1.0
  V  V2  1  0.35574000  0.35574000  0.35574000  1.0
  V  V3  1  0.14341400  0.14341400  0.14341400  1.0
  V  V4  1  0.64419500  0.64419500  0.64419500  1.0
  Cr  Cr5  1  0.85729800  0.85729800  0.85729800  1.0
  P  P6  1  0.04100500  0.46022600  0.75024300  1.0
  P  P7  1  0.46022600  0.75024300  0.04100500  1.0
  P  P8  1  0.75024300  0.04100500  0.46022600  1.0
  P  P9  1  0.24974200  0.95829500  0.54180500  1.0
  P  P10  1  0.54180500  0.24974200  0.95829500  1.0
  P  P11  1  0.95829500  0.54180500  0.24974200  1.0
  O  O12  1  0.49493000  0.69316900  0.88020700  1.0
  O  O13  1  0.69316900  0.88020700  0.49493000  1.0
  O  O14  1  0.88020700  0.49493000  0.69316900  1.0
  O  O15  1  0.05850400  0.26424100  0.91446200  1.0
  O  O16  1  0.00963600  0.61820300  0.80385700  1.0
  O  O17  1  0.23572800  0.43838600  0.58394000  1.0
  O  O18  1  0.26424100  0.91446200  0.05850400  1.0
  O  O19  1  0.43838600  0.58394000  0.23572800  1.0
  O  O20  1  0.19383200  0.99461100  0.38054100  1.0
  O  O21  1  0.58394000  0.23572800  0.43838600  1.0
  O  O22  1  0.08639100  0.94352500  0.73527900  1.0
  O  O23  1  0.38054100  0.19383200  0.99461100  1.0
  O  O24  1  0.61820300  0.80385700  0.00963600  1.0
  O  O25  1  0.91446200  0.05850400  0.26424100  1.0
  O  O26  1  0.41602800  0.76427500  0.55836900  1.0
  O  O27  1  0.80385700  0.00963600  0.61820300  1.0
  O  O28  1  0.55836900  0.41602800  0.76427500  1.0
  O  O29  1  0.73527900  0.08639100  0.94352500  1.0
  O  O30  1  0.76427500  0.55836900  0.41602800  1.0
  O  O31  1  0.99461100  0.38054100  0.19383200  1.0
  O  O32  1  0.94352500  0.73527900  0.08639100  1.0
  O  O33  1  0.11835600  0.50233100  0.30997500  1.0
  O  O34  1  0.30997500  0.11835600  0.50233100  1.0
  O  O35  1  0.50233100  0.30997500  0.11835600  1.0

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