Li4Mn3Cu(PO4)4

High-Entropy Materials HEA

MP-ID: mp-757721 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4Mn3Cu(PO4)4

MP-ID

mp-757721

Elements

Sites

Density

3.4272

g/cm³

Volume

308.16

Å³

Cell a

4.7872

Cell b

10.4442

Cell c

6.1644

α Angle

90.00

β Angle

90.00

γ Angle

91.08

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
8.47	10.4424	3.4	(0,1,0)
16.70	5.3084	1.3	(0,1,1)
16.98	5.2212	43.8	(0,2,0)
20.26	4.3825	54.1	(1,-1,0)
20.56	4.3203	37.8	(1,1,0)
22.31	3.9841	24.5	(0,2,1)
23.53	3.7806	9.3	(1,0,1)
24.93	3.5718	53.6	(1,-1,1)
25.00	3.5618	10.5	(1,-2,0)
25.17	3.5379	60.7	(1,1,1)
25.48	3.4955	10.2	(1,2,0)
28.95	3.0840	11.4	(1,-2,1)
28.97	3.0822	100.0	(0,0,2)
29.37	3.0407	6.9	(1,2,1)
31.49	2.8407	25.1	(1,-3,0)
32.08	2.7902	17.7	(1,3,0)
33.77	2.6542	3.9	(0,2,2)
34.77	2.5800	70.5	(1,-3,1)
35.31	2.5419	72.2	(1,3,1)
35.61	2.5211	27.5	(1,-1,2)
35.79	2.5091	19.0	(1,1,2)
37.41	2.4039	32.0	(0,4,1)
37.58	2.3932	1.5	(2,0,0)
38.43	2.3424	10.8	(2,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.51822

eV/atom

Energy/atom

-7.52001

eV/atom

Energy above Hull

0.0157

eV/atom

Uncorrected Energy

-6.9487

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

1.2877

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.045430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2601

J/mol·K

Ω Parameter

0.2788

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.399%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9670

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.978

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyqkt aaadyxxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757721

Reference Citation

The crystal structure and related material properties of Li4Mn3Cu(PO4)4 were obtained from the Materials Project database (MP-ID: mp-757721, 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_Li4Mn3Cu(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78720490
_cell_length_b   10.44421000
_cell_length_c   6.16439100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.08149770
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cu(PO4)4
_chemical_formula_sum   'Li4 Mn3 Cu1 P4 O16'
_cell_volume   308.15585027
_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
  Li  Li0  1  0.99759100  0.99433800  0.99903200  1.0
  Li  Li1  1  0.99759100  0.99433800  0.50096800  1.0
  Li  Li2  1  0.50101000  0.50289300  0.49988200  1.0
  Li  Li3  1  0.50101000  0.50289300  0.00011800  1.0
  Mn  Mn4  1  0.47882400  0.21793900  0.75000000  1.0
  Mn  Mn5  1  0.51981200  0.78057600  0.25000000  1.0
  Mn  Mn6  1  0.97406500  0.28046700  0.25000000  1.0
  Cu  Cu7  1  0.04834300  0.71347200  0.75000000  1.0
  P  P8  1  0.08111500  0.59371700  0.25000000  1.0
  P  P9  1  0.41037100  0.09328400  0.25000000  1.0
  P  P10  1  0.58508000  0.90102500  0.75000000  1.0
  P  P11  1  0.92102800  0.41178600  0.75000000  1.0
  O  O12  1  0.20727200  0.45761400  0.25000000  1.0
  O  O13  1  0.21617800  0.66618100  0.05043900  1.0
  O  O14  1  0.21617800  0.66618100  0.44956100  1.0
  O  O15  1  0.24133000  0.40674200  0.75000000  1.0
  O  O16  1  0.25999900  0.89381600  0.75000000  1.0
  O  O17  1  0.28028300  0.16315000  0.04945100  1.0
  O  O18  1  0.28028300  0.16315000  0.45054900  1.0
  O  O19  1  0.28428900  0.95526500  0.25000000  1.0
  O  O20  1  0.70262600  0.04152600  0.75000000  1.0
  O  O21  1  0.71457400  0.83635600  0.54618600  1.0
  O  O22  1  0.71457400  0.83635600  0.95381400  1.0
  O  O23  1  0.73161700  0.09773500  0.25000000  1.0
  O  O24  1  0.76114600  0.59303900  0.25000000  1.0
  O  O25  1  0.78299600  0.34233400  0.55000800  1.0
  O  O26  1  0.78299600  0.34233400  0.94999200  1.0
  O  O27  1  0.80782100  0.55150000  0.75000000  1.0

Get direct link