Mn2V3Co(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766563 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2V3Co(PO4)6

MP-ID

mp-766563

Elements

Sites

Density

3.3011

g/cm³

Volume

448.42

Å³

Cell a

8.5840

Cell b

8.5840

Cell c

8.5840

α Angle

60.12

β Angle

60.12

γ Angle

60.12

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
20.66	4.2995	74.1	(1,0,-1)
20.70	4.2920	9.3	(2,1,1)
24.29	3.6640	100.0	(2,1,0)
25.38	3.5095	14.7	(2,0,0)
29.40	3.0375	10.2	(2,2,0)
32.08	2.7898	16.4	(2,0,-1)
32.95	2.7188	1.8	(2,-1,1)
32.95	2.7188	3.7	(2,1,-1)
32.99	2.7150	67.6	(3,2,1)
36.19	2.4823	21.8	(2,-1,-1)
36.19	2.4823	10.9	(1,1,-2)
36.27	2.4765	1.3	(3,3,2)
42.11	2.1460	4.8	(4,2,2)
42.11	2.1460	2.4	(2,2,4)
44.06	2.0551	1.9	(3,1,-1)
44.11	2.0530	1.2	(4,2,1)
44.15	2.0514	5.0	(4,3,2)
44.75	2.0250	3.6	(4,1,1)
44.75	2.0250	1.8	(3,3,0)
47.34	1.9201	27.1	(4,3,1)
49.15	1.8536	3.7	(4,1,0)
49.74	1.8332	1.9	(2,2,-2)
49.77	1.8320	25.0	(4,2,0)
52.25	1.7507	4.9	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.52122

eV/atom

Energy/atom

-8.18658

eV/atom

Energy above Hull

0.0289

eV/atom

Uncorrected Energy

-7.4488

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.4136

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038830

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

1.4911

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.186%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7362

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.339

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvikx aaaczctq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766563

Reference Citation

The crystal structure and related material properties of Mn2V3Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766563, 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

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Raw CIF Data

# generated using pymatgen
data_Mn2V3Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58394834
_cell_length_b   8.58394834
_cell_length_c   8.58394772
_cell_angle_alpha   60.11617683
_cell_angle_beta   60.11617683
_cell_angle_gamma   60.11618110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2V3Co(PO4)6
_chemical_formula_sum   'Mn2 V3 Co1 P6 O24'
_cell_volume   448.42298838
_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  0.99733200  0.99733200  0.99733200  1.0
  Mn  Mn1  1  0.49964100  0.49964100  0.49964100  1.0
  V  V2  1  0.35548300  0.35548300  0.35548300  1.0
  V  V3  1  0.14363400  0.14363400  0.14363400  1.0
  V  V4  1  0.64387400  0.64387400  0.64387400  1.0
  Co  Co5  1  0.85406600  0.85406600  0.85406600  1.0
  P  P6  1  0.75115600  0.04283800  0.45842200  1.0
  P  P7  1  0.04283800  0.45842200  0.75115600  1.0
  P  P8  1  0.45842200  0.75115600  0.04283800  1.0
  P  P9  1  0.54191800  0.24814600  0.95961500  1.0
  P  P10  1  0.95961500  0.54191800  0.24814500  1.0
  P  P11  1  0.24814500  0.95961500  0.54191800  1.0
  O  O12  1  0.88028300  0.49098200  0.69779600  1.0
  O  O13  1  0.49098200  0.69779600  0.88028300  1.0
  O  O14  1  0.69779600  0.88028300  0.49098200  1.0
  O  O15  1  0.91506200  0.06409700  0.26192000  1.0
  O  O16  1  0.80448600  0.01433400  0.61665300  1.0
  O  O17  1  0.58389400  0.23728800  0.43602000  1.0
  O  O18  1  0.06409700  0.26192000  0.91506200  1.0
  O  O19  1  0.23728800  0.43602000  0.58389400  1.0
  O  O20  1  0.37999000  0.18926300  0.99883200  1.0
  O  O21  1  0.43602000  0.58389400  0.23728800  1.0
  O  O22  1  0.73273700  0.08542000  0.94822400  1.0
  O  O23  1  0.99883200  0.37999000  0.18926300  1.0
  O  O24  1  0.01433400  0.61665300  0.80448600  1.0
  O  O25  1  0.26192000  0.91506200  0.06409700  1.0
  O  O26  1  0.55382200  0.41527800  0.76615900  1.0
  O  O27  1  0.61665300  0.80448600  0.01433400  1.0
  O  O28  1  0.76615900  0.55382200  0.41527800  1.0
  O  O29  1  0.94822400  0.73273700  0.08542000  1.0
  O  O30  1  0.41527800  0.76615900  0.55382200  1.0
  O  O31  1  0.18926300  0.99883200  0.37999000  1.0
  O  O32  1  0.08542000  0.94822400  0.73273700  1.0
  O  O33  1  0.31290100  0.11904200  0.49937800  1.0
  O  O34  1  0.49937800  0.31290100  0.11904200  1.0
  O  O35  1  0.11904200  0.49937800  0.31290100  1.0

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