MnCu3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-775168 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

MnCu3(PO4)4

MP-ID

mp-775168

Elements

Sites

Density

3.6735

g/cm³

Volume

282.73

Å³

Cell a

5.9405

Cell b

4.8825

Cell c

9.7489

α Angle

89.06

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
9.07	9.7476	1.4	(0,0,1)
18.17	4.8819	1.0	(0,1,0)
18.20	4.8738	89.0	(0,0,2)
20.21	4.3941	74.9	(0,1,1)
20.48	4.3365	50.4	(0,1,-1)
23.59	3.7717	2.3	(1,1,0)
23.61	3.7680	10.1	(1,0,2)
25.21	3.5327	48.1	(1,1,1)
25.43	3.5026	56.9	(1,1,-1)
25.61	3.4779	14.4	(0,1,2)
26.05	3.4211	13.5	(0,1,-2)
29.77	3.0014	27.1	(1,1,2)
30.09	2.9703	100.0	(2,0,0)
30.14	2.9646	23.2	(1,1,-2)
32.86	2.7257	16.4	(0,1,3)
33.38	2.6846	10.9	(0,1,-3)
35.39	2.5364	5.4	(2,0,2)
36.26	2.4773	41.1	(1,1,3)
36.51	2.4608	26.1	(2,1,1)
36.67	2.4506	16.7	(2,1,-1)
36.74	2.4464	49.6	(1,1,-3)
37.85	2.3771	21.8	(0,2,1)
38.15	2.3587	19.4	(0,2,-1)
39.91	2.2587	3.4	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.98560

eV/atom

Energy/atom

-7.08097

eV/atom

Energy above Hull

0.0412

eV/atom

Uncorrected Energy

-6.5535

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

1.6411

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014150

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

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

1.1744

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.446%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6897

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.194

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzjhw aaadryif aaaefzjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775168

Reference Citation

The crystal structure and related material properties of MnCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775168, 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_MnCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94054300
_cell_length_b   4.88253000
_cell_length_c   9.74890538
_cell_angle_alpha   89.05663954
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu3(PO4)4
_chemical_formula_sum   'Mn1 Cu3 P4 O16'
_cell_volume   282.72749850
_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  0.00000000  0.06144500  0.71491500  1.0
  Cu  Cu1  1  0.50000000  0.92917700  0.28497900  1.0
  Cu  Cu2  1  0.50000000  0.59742500  0.78925100  1.0
  Cu  Cu3  1  0.00000000  0.42586000  0.21743000  1.0
  P  P4  1  0.00000000  0.90767600  0.40165200  1.0
  P  P5  1  0.00000000  0.58278900  0.90367300  1.0
  P  P6  1  0.50000000  0.42262200  0.10001600  1.0
  P  P7  1  0.50000000  0.08382300  0.59665000  1.0
  O  O8  1  0.00000000  0.83763400  0.55717800  1.0
  O  O9  1  0.20244100  0.76164700  0.32961400  1.0
  O  O10  1  0.79755900  0.76164700  0.32961400  1.0
  O  O11  1  0.50000000  0.76794700  0.61664100  1.0
  O  O12  1  0.50000000  0.73481700  0.11911200  1.0
  O  O13  1  0.19938400  0.74106000  0.82993700  1.0
  O  O14  1  0.80061600  0.74106000  0.82993700  1.0
  O  O15  1  0.00000000  0.64787200  0.05783600  1.0
  O  O16  1  0.50000000  0.36902400  0.94364200  1.0
  O  O17  1  0.70211900  0.26634900  0.16970900  1.0
  O  O18  1  0.29788100  0.26634900  0.16970900  1.0
  O  O19  1  0.00000000  0.27418900  0.87945400  1.0
  O  O20  1  0.00000000  0.22262300  0.38508300  1.0
  O  O21  1  0.70508800  0.22485700  0.66666900  1.0
  O  O22  1  0.29491200  0.22485700  0.66666900  1.0
  O  O23  1  0.50000000  0.14724600  0.44062500  1.0

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