Mn3Cu(PO4)4

High-Entropy Materials HEA

MP-ID: mp-756349 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Mn3Cu(PO4)4

MP-ID

mp-756349

Elements

Sites

Density

3.4865

g/cm³

Volume

289.70

Å³

Cell a

6.0092

Cell b

4.9049

Cell c

9.8297

α Angle

89.21

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
9.00	9.8287	1.2	(0,0,1)
18.05	4.9144	83.8	(0,0,2)
18.09	4.9045	1.1	(0,1,0)
20.12	4.4128	83.3	(0,1,1)
20.35	4.3645	57.2	(0,1,-1)
23.38	3.8042	16.2	(1,0,2)
25.04	3.5568	40.3	(1,1,1)
25.22	3.5314	47.1	(1,1,-1)
25.48	3.4956	14.0	(0,1,2)
25.84	3.4478	13.0	(0,1,-2)
29.56	3.0216	22.8	(1,1,2)
29.73	3.0046	100.0	(2,0,0)
29.88	2.9905	19.4	(1,1,-2)
32.66	2.7418	17.8	(0,1,3)
33.09	2.7071	12.2	(0,1,-3)
35.00	2.5635	3.0	(2,0,2)
36.00	2.4944	39.6	(1,1,3)
36.17	2.4836	27.3	(2,1,1)
36.30	2.4749	17.8	(2,1,-1)
36.40	2.4682	47.7	(1,1,-3)
36.57	2.4572	1.3	(0,0,4)
37.68	2.3870	20.9	(0,2,1)
37.94	2.3716	19.0	(0,2,-1)
39.55	2.2786	4.4	(2,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.28711

eV/atom

Energy/atom

-7.80439

eV/atom

Energy above Hull

0.0177

eV/atom

Uncorrected Energy

-7.1379

eV/atom

Volume/atom

12.07

Å³

c/a Ratio

1.6358

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041420

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

0.7377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7395

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.639

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhzj aaaegcay

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756349

Reference Citation

The crystal structure and related material properties of Mn3Cu(PO4)4 were obtained from the Materials Project database (MP-ID: mp-756349, 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_Mn3Cu(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00918700
_cell_length_b   4.90491400
_cell_length_c   9.82965348
_cell_angle_alpha   89.21079258
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cu(PO4)4
_chemical_formula_sum   'Mn3 Cu1 P4 O16'
_cell_volume   289.69708378
_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  0.43525800  0.78554200  1.0
  Mn  Mn1  1  0.50000000  0.55822100  0.21406300  1.0
  Mn  Mn2  1  0.50000000  0.93389900  0.71683400  1.0
  Cu  Cu3  1  0.00000000  0.09324300  0.28997500  1.0
  P  P4  1  0.50000000  0.07988800  0.39935200  1.0
  P  P5  1  0.50000000  0.41234600  0.90150600  1.0
  P  P6  1  0.00000000  0.57936800  0.10104500  1.0
  P  P7  1  0.00000000  0.92319700  0.59929400  1.0
  O  O8  1  0.50000000  0.14529400  0.55177500  1.0
  O  O9  1  0.30217900  0.23250000  0.32667600  1.0
  O  O10  1  0.69782100  0.23250000  0.32667600  1.0
  O  O11  1  0.00000000  0.23309500  0.62011400  1.0
  O  O12  1  0.00000000  0.26417400  0.11805000  1.0
  O  O13  1  0.29989100  0.27197500  0.82921800  1.0
  O  O14  1  0.70010900  0.27197500  0.82921800  1.0
  O  O15  1  0.50000000  0.34164200  0.05420300  1.0
  O  O16  1  0.00000000  0.64554500  0.94701100  1.0
  O  O17  1  0.79684800  0.71568100  0.16994300  1.0
  O  O18  1  0.20315200  0.71568100  0.16994300  1.0
  O  O19  1  0.50000000  0.72469200  0.88327800  1.0
  O  O20  1  0.50000000  0.77192400  0.37837400  1.0
  O  O21  1  0.80077700  0.77481400  0.67126000  1.0
  O  O22  1  0.19922300  0.77481400  0.67126000  1.0
  O  O23  1  0.00000000  0.86827800  0.44538900  1.0

Get direct link