Mn2V3Cu(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776003 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn2V3Cu(PO4)6

MP-ID

mp-776003

Elements

Sites

Density

3.2777

g/cm³

Volume

453.97

Å³

Cell a

8.6093

Cell b

8.6444

Cell c

8.6444

α Angle

60.00

β Angle

59.86

γ Angle

59.86

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
14.52	6.1000	1.0	(1,1,0)
20.55	4.3222	100.0	(1,2,1)
20.63	4.3046	13.0	(1,0,-1)
24.19	3.6798	63.3	(0,2,1)
24.19	3.6798	66.8	(2,2,1)
25.25	3.5266	18.8	(0,2,0)
29.28	3.0500	14.1	(2,2,0)
31.91	2.8043	21.3	(1,3,1)
32.78	2.7325	6.7	(2,3,1)
32.89	2.7236	91.0	(2,1,-1)
35.99	2.4954	44.4	(2,3,3)
36.04	2.4920	1.4	(0,3,1)
36.19	2.4819	1.9	(2,-1,-1)
41.80	2.1611	1.5	(2,4,2)
41.98	2.1523	9.6	(2,0,-2)
43.83	2.0653	3.8	(1,4,2)
43.94	2.0605	2.4	(1,-1,-3)
44.03	2.0567	3.5	(2,-1,-2)
44.03	2.0567	3.2	(4,2,1)
44.56	2.0333	2.6	(0,3,3)
44.56	2.0333	5.1	(3,3,0)
47.17	1.9266	35.6	(3,2,-1)
48.91	1.8621	2.4	(0,4,1)
48.91	1.8621	2.4	(4,4,3)

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Energy Properties

Formation Energy/atom

-2.49182

eV/atom

Energy/atom

-8.07290

eV/atom

Energy above Hull

0.0189

eV/atom

Uncorrected Energy

-7.3806

eV/atom

Volume/atom

12.61

Å³

c/a Ratio

1.0041

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022030

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

1.3203

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7354

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.567

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkdx aaadzsey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776003

Reference Citation

The crystal structure and related material properties of Mn2V3Cu(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776003, 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_Mn2V3Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60926345
_cell_length_b   8.64438541
_cell_length_c   8.64438562
_cell_angle_alpha   59.99999809
_cell_angle_beta   59.86496515
_cell_angle_gamma   59.86496000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2V3Cu(PO4)6
_chemical_formula_sum   'Mn2 V3 Cu1 P6 O24'
_cell_volume   453.97275646
_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  0.98749900  0.00416700  0.00416700  1.0
  Mn  Mn1  1  0.49803000  0.50065700  0.50065700  1.0
  V  V2  1  0.06516900  0.64494400  0.64494400  1.0
  V  V3  1  0.42918000  0.85694000  0.85694000  1.0
  V  V4  1  0.93613000  0.35462300  0.35462300  1.0
  Cu  Cu5  1  0.56300700  0.14566400  0.14566400  1.0
  P  P6  1  0.25312200  0.24834900  0.54154700  1.0
  P  P7  1  0.25312200  0.95698100  0.24834900  1.0
  P  P8  1  0.25312200  0.54154700  0.95698100  1.0
  P  P9  1  0.75068000  0.45920800  0.04150800  1.0
  P  P10  1  0.75068000  0.04150800  0.74860400  1.0
  P  P11  1  0.75068000  0.74860400  0.45920800  1.0
  O  O12  1  0.06894800  0.12134800  0.30464000  1.0
  O  O13  1  0.06894800  0.50506400  0.12134800  1.0
  O  O14  1  0.06894800  0.30464000  0.50506400  1.0
  O  O15  1  0.23571300  0.08504700  0.73847300  1.0
  O  O16  1  0.43553000  0.19697000  0.38730100  1.0
  O  O17  1  0.25272400  0.41566300  0.56847500  1.0
  O  O18  1  0.23571300  0.94076700  0.08504700  1.0
  O  O19  1  0.25272400  0.76313700  0.41566300  1.0
  O  O20  1  0.56807100  0.62214300  0.00414500  1.0
  O  O21  1  0.25272400  0.56847500  0.76313700  1.0
  O  O22  1  0.77255300  0.26863900  0.05109500  1.0
  O  O23  1  0.56807100  0.00414500  0.80564200  1.0
  O  O24  1  0.43553000  0.98019700  0.19697000  1.0
  O  O25  1  0.23571300  0.73847300  0.94076700  1.0
  O  O26  1  0.73884200  0.44692800  0.23375700  1.0
  O  O27  1  0.43553000  0.38730100  0.98019700  1.0
  O  O28  1  0.73884200  0.23375700  0.58047400  1.0
  O  O29  1  0.77255300  0.05109500  0.90771300  1.0
  O  O30  1  0.73884200  0.58047400  0.44692800  1.0
  O  O31  1  0.56807100  0.80564200  0.62214300  1.0
  O  O32  1  0.77255300  0.90771300  0.26863900  1.0
  O  O33  1  0.93081100  0.68120000  0.50577200  1.0
  O  O34  1  0.93081100  0.50577200  0.88221700  1.0
  O  O35  1  0.93081100  0.88221700  0.68120000  1.0

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