MnV3Cr2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775773 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnV3Cr2(PO4)6

MP-ID

mp-775773

Elements

Sites

Density

3.2536

g/cm³

Volume

449.93

Å³

Cell a

8.5449

Cell b

8.5449

Cell c

8.5449

α Angle

60.88

β Angle

60.88

γ Angle

60.88

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
14.57	6.0813	1.2	(1,1,0)
20.52	4.3292	64.7	(1,0,-1)
20.79	4.2717	7.3	(2,1,1)
24.24	3.6717	100.0	(2,1,0)
25.25	3.5268	14.2	(2,0,0)
29.37	3.0407	6.1	(2,2,0)
31.87	2.8082	14.5	(2,0,-1)
32.75	2.7343	4.0	(2,1,-1)
33.11	2.7052	61.4	(3,2,1)
35.93	2.4995	11.3	(1,1,-2)
35.93	2.4995	22.6	(2,-1,-1)
36.10	2.4883	1.8	(3,1,0)
38.44	2.3419	1.8	(3,2,0)
42.32	2.1359	7.0	(4,2,2)
43.82	2.0662	1.5	(3,1,-1)
44.45	2.0380	3.9	(4,3,2)
44.71	2.0271	4.7	(4,1,1)
47.47	1.9154	24.2	(4,3,1)
48.97	1.8600	3.1	(4,1,0)
48.97	1.8600	1.5	(4,0,1)
49.40	1.8448	1.9	(2,2,-2)
49.66	1.8358	8.2	(2,0,4)
49.66	1.8358	16.3	(4,2,0)
52.84	1.7325	3.9	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.56123

eV/atom

Energy/atom

-8.31023

eV/atom

Energy above Hull

0.0687

eV/atom

Uncorrected Energy

-7.5532

eV/atom

Volume/atom

12.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035560

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

2.4348

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7403

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvlsy aaadziqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775773

Reference Citation

The crystal structure and related material properties of MnV3Cr2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775773, 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_MnV3Cr2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54489696
_cell_length_b   8.54489696
_cell_length_c   8.54489735
_cell_angle_alpha   60.88066542
_cell_angle_beta   60.88066542
_cell_angle_gamma   60.88065932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnV3Cr2(PO4)6
_chemical_formula_sum   'Mn1 V3 Cr2 P6 O24'
_cell_volume   449.92798057
_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  0.85208600  0.85208600  0.85208600  1.0
  V  V1  1  0.35445300  0.35445300  0.35445300  1.0
  V  V2  1  0.14408900  0.14408900  0.14408900  1.0
  V  V3  1  0.64417600  0.64417600  0.64417600  1.0
  Cr  Cr4  1  0.99922400  0.99922400  0.99922400  1.0
  Cr  Cr5  1  0.49859500  0.49859500  0.49859500  1.0
  P  P6  1  0.44755700  0.75054200  0.04707200  1.0
  P  P7  1  0.75054200  0.04707200  0.44755700  1.0
  P  P8  1  0.04707200  0.44755700  0.75054200  1.0
  P  P9  1  0.95662600  0.54604400  0.25351200  1.0
  P  P10  1  0.25351100  0.95662600  0.54604400  1.0
  P  P11  1  0.54604400  0.25351100  0.95662600  1.0
  O  O12  1  0.68743200  0.88383100  0.49477000  1.0
  O  O13  1  0.88383100  0.49477000  0.68743200  1.0
  O  O14  1  0.49477000  0.68743200  0.88383100  1.0
  O  O15  1  0.24470600  0.90621900  0.06172600  1.0
  O  O16  1  0.59273100  0.81719100  0.02343700  1.0
  O  O17  1  0.42532000  0.58693600  0.24537700  1.0
  O  O18  1  0.90621900  0.06172600  0.24470600  1.0
  O  O19  1  0.58693600  0.24537700  0.42532000  1.0
  O  O20  1  0.99453000  0.39172200  0.18599300  1.0
  O  O21  1  0.24537700  0.42532000  0.58693600  1.0
  O  O22  1  0.95129400  0.74460900  0.10029400  1.0
  O  O23  1  0.18599300  0.99453000  0.39172200  1.0
  O  O24  1  0.81719100  0.02343700  0.59273100  1.0
  O  O25  1  0.06172600  0.24470600  0.90621900  1.0
  O  O26  1  0.75743800  0.56138900  0.41450500  1.0
  O  O27  1  0.02343700  0.59273100  0.81719100  1.0
  O  O28  1  0.41450500  0.75743800  0.56138900  1.0
  O  O29  1  0.10029400  0.95129400  0.74460900  1.0
  O  O30  1  0.56138900  0.41450500  0.75743800  1.0
  O  O31  1  0.39172200  0.18599300  0.99453000  1.0
  O  O32  1  0.74460900  0.10029400  0.95129400  1.0
  O  O33  1  0.49070800  0.33289700  0.11094300  1.0
  O  O34  1  0.11094300  0.49070800  0.33289700  1.0
  O  O35  1  0.33289700  0.11094300  0.49070800  1.0

Get direct link