MnV2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-775212 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

MnV2(PO4)3

MP-ID

mp-775212

Elements

Sites

Density

3.2184

g/cm³

Volume

455.82

Å³

Cell a

8.6394

Cell b

8.6394

Cell c

8.6394

α Angle

59.99

β Angle

59.99

γ Angle

59.99

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
20.56	4.3197	10.9	(2,1,1)
20.57	4.3188	100.0	(1,0,-1)
24.16	3.6834	99.2	(2,1,0)
24.16	3.6834	49.6	(2,0,1)
25.26	3.5264	22.8	(2,0,0)
29.24	3.0542	13.1	(2,2,0)
31.93	2.8024	16.1	(2,0,-1)
31.93	2.8024	8.0	(2,-1,0)
32.78	2.7320	93.2	(3,2,1)
32.79	2.7315	3.0	(2,1,-1)
32.79	2.7315	6.0	(2,-1,1)
36.01	2.4941	1.7	(3,3,2)
36.02	2.4936	1.4	(3,1,0)
36.02	2.4935	14.9	(1,1,-2)
36.02	2.4935	29.9	(2,-1,-1)
38.28	2.3511	1.0	(3,2,0)
41.82	2.1598	10.5	(4,2,2)
43.84	2.0653	2.4	(4,3,2)
43.84	2.0653	4.8	(4,2,3)
43.84	2.0651	2.5	(4,2,1)
43.85	2.0648	4.5	(3,1,-1)
44.50	2.0361	1.1	(3,3,0)
44.50	2.0361	5.7	(4,1,1)
47.04	1.9317	13.4	(4,3,1)

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Energy Properties

Formation Energy/atom

-2.61806

eV/atom

Energy/atom

-8.33760

eV/atom

Energy above Hull

0.0109

eV/atom

Uncorrected Energy

-7.5980

eV/atom

Volume/atom

12.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035100

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

1.2586

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.601%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7471

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjmh aaadzqsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775212

Reference Citation

The crystal structure and related material properties of MnV2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-775212, 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_MnV2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63937039
_cell_length_b   8.63937039
_cell_length_c   8.63937038
_cell_angle_alpha   59.98629868
_cell_angle_beta   59.98629868
_cell_angle_gamma   59.98628984
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnV2(PO4)3
_chemical_formula_sum   'Mn2 V4 P6 O24'
_cell_volume   455.82307896
_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  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  V  V2  1  0.85617700  0.85617700  0.85617700  1.0
  V  V3  1  0.64382300  0.64382300  0.64382300  1.0
  V  V4  1  0.35617700  0.35617700  0.35617700  1.0
  V  V5  1  0.14382300  0.14382300  0.14382300  1.0
  P  P6  1  0.54137900  0.95862100  0.25000000  1.0
  P  P7  1  0.25000000  0.54137900  0.95862100  1.0
  P  P8  1  0.95862100  0.25000000  0.54137900  1.0
  P  P9  1  0.04137900  0.75000000  0.45862100  1.0
  P  P10  1  0.75000000  0.45862100  0.04137900  1.0
  P  P11  1  0.45862100  0.04137900  0.75000000  1.0
  O  O12  1  0.49512800  0.88157800  0.69242600  1.0
  O  O13  1  0.88157800  0.69242600  0.49512800  1.0
  O  O14  1  0.73571600  0.94093800  0.08575600  1.0
  O  O15  1  0.69242600  0.49512800  0.88157800  1.0
  O  O16  1  0.38157800  0.99512800  0.19242600  1.0
  O  O17  1  0.55906200  0.76428400  0.41424400  1.0
  O  O18  1  0.08575600  0.73571600  0.94093800  1.0
  O  O19  1  0.41424400  0.55906200  0.76428400  1.0
  O  O20  1  0.00487200  0.80757400  0.61842200  1.0
  O  O21  1  0.76428400  0.41424400  0.55906200  1.0
  O  O22  1  0.05906200  0.91424400  0.26428400  1.0
  O  O23  1  0.80757400  0.61842200  0.00487200  1.0
  O  O24  1  0.19242600  0.38157800  0.99512800  1.0
  O  O25  1  0.94093800  0.08575600  0.73571600  1.0
  O  O26  1  0.23571600  0.58575600  0.44093800  1.0
  O  O27  1  0.99512800  0.19242600  0.38157800  1.0
  O  O28  1  0.58575600  0.44093800  0.23571600  1.0
  O  O29  1  0.91424400  0.26428400  0.05906200  1.0
  O  O30  1  0.44093800  0.23571600  0.58575600  1.0
  O  O31  1  0.61842200  0.00487200  0.80757400  1.0
  O  O32  1  0.30757400  0.50487200  0.11842200  1.0
  O  O33  1  0.26428400  0.05906200  0.91424400  1.0
  O  O34  1  0.11842200  0.30757400  0.50487200  1.0
  O  O35  1  0.50487200  0.11842200  0.30757400  1.0

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