MnV3Cu2(PO4)6

高熵材料 HEA

MP-ID: mp-867991 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnV3Cu2(PO4)6

MP-ID

mp-867991

Elements

Sites

Density

3.3662

g/cm³

Volume

446.28

Å³

Cell a

8.5678

Cell b

8.5878

Cell c

8.5878

α Angle

60.00

β Angle

59.92

γ Angle

59.92

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
14.60	6.0654	4.1	(1,1,0)
20.69	4.2939	100.0	(1,2,1)
20.73	4.2839	2.0	(1,-1,0)
20.73	4.2839	3.9	(2,1,1)
24.33	3.6583	94.8	(0,2,1)
24.33	3.6583	18.7	(1,1,-1)
25.42	3.5046	25.2	(2,2,2)
29.45	3.0327	8.4	(2,2,0)
32.13	2.7861	19.1	(2,3,2)
32.99	2.7151	11.5	(2,3,1)
33.05	2.7100	83.3	(2,1,-1)
36.24	2.4791	41.6	(2,3,3)
36.35	2.4714	3.6	(2,-1,-1)
42.09	2.1469	1.8	(2,4,2)
42.19	2.1419	11.3	(2,0,-2)
44.13	2.0523	3.3	(1,4,2)
44.19	2.0495	1.7	(1,-1,-3)
44.24	2.0473	5.6	(2,-1,-2)
44.78	2.0239	1.0	(3,4,3)
44.83	2.0218	4.9	(3,0,3)
44.83	2.0218	2.5	(1,0,-3)
47.43	1.9167	19.4	(3,-1,2)
47.43	1.9167	19.7	(4,3,1)
49.23	1.8508	4.3	(0,4,1)

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Energy Properties

Formation Energy/atom

-2.39863

eV/atom

Energy/atom

-7.83908

eV/atom

Energy above Hull

0.0298

eV/atom

Uncorrected Energy

-7.1931

eV/atom

Volume/atom

12.40

Å³

c/a Ratio

1.0023

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

1.6506

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7191

smaller = more stable mixing

VEC

4.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.030

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefowq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867991

Reference Citation

The crystal structure and related material properties of MnV3Cu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-867991, 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_MnV3Cu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56776672
_cell_length_b   8.58775434
_cell_length_c   8.58775424
_cell_angle_alpha   59.99999489
_cell_angle_beta   59.92279814
_cell_angle_gamma   59.92280294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnV3Cu2(PO4)6
_chemical_formula_sum   'Mn1 V3 Cu2 P6 O24'
_cell_volume   446.27657056
_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  0.57160400  0.14279800  0.14279800  1.0
  V  V1  1  0.07149300  0.64283600  0.64283600  1.0
  V  V2  1  0.42652800  0.85782400  0.85782400  1.0
  V  V3  1  0.92736300  0.35754500  0.35754500  1.0
  Cu  Cu4  1  0.99930500  0.00023100  0.00023100  1.0
  Cu  Cu5  1  0.49859100  0.50047000  0.50047000  1.0
  P  P6  1  0.25017900  0.24966900  0.54148800  1.0
  P  P7  1  0.25017900  0.95866300  0.24966900  1.0
  P  P8  1  0.25017900  0.54148800  0.95866300  1.0
  P  P9  1  0.75147300  0.45887000  0.04016700  1.0
  P  P10  1  0.75147300  0.04016700  0.74949000  1.0
  P  P11  1  0.75147300  0.74949000  0.45887000  1.0
  O  O12  1  0.06707200  0.12326300  0.30508700  1.0
  O  O13  1  0.06707200  0.50457800  0.12326300  1.0
  O  O14  1  0.06707200  0.30508700  0.50457800  1.0
  O  O15  1  0.23784200  0.08254800  0.73720300  1.0
  O  O16  1  0.43324700  0.19551500  0.38438100  1.0
  O  O17  1  0.25308300  0.41769200  0.56415800  1.0
  O  O18  1  0.23784200  0.94240800  0.08254800  1.0
  O  O19  1  0.25308300  0.76506700  0.41769200  1.0
  O  O20  1  0.56755900  0.62199800  0.00391300  1.0
  O  O21  1  0.25308300  0.56415800  0.76506700  1.0
  O  O22  1  0.76927400  0.26641000  0.05042800  1.0
  O  O23  1  0.56755900  0.00391300  0.80653100  1.0
  O  O24  1  0.43324700  0.98685700  0.19551500  1.0
  O  O25  1  0.23784200  0.73720300  0.94240800  1.0
  O  O26  1  0.74014100  0.44481500  0.23408900  1.0
  O  O27  1  0.43324700  0.38438100  0.98685700  1.0
  O  O28  1  0.74014100  0.23408900  0.58095400  1.0
  O  O29  1  0.76927400  0.05042800  0.91388900  1.0
  O  O30  1  0.74014100  0.58095400  0.44481500  1.0
  O  O31  1  0.56755900  0.80653100  0.62199800  1.0
  O  O32  1  0.76927400  0.91388900  0.26641000  1.0
  O  O33  1  0.93183600  0.68653400  0.50214700  1.0
  O  O34  1  0.93183600  0.50214700  0.87948300  1.0
  O  O35  1  0.93183600  0.87948300  0.68653400  1.0

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