Li2MnCu(PO4)2

High-Entropy Materials HEA

MP-ID: mp-765574 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Li2MnCu(PO4)2

MP-ID

mp-765574

Elements

Sites

Density

3.5496

g/cm³

Volume

301.56

Å³

Cell a

6.1466

Cell b

4.7764

Cell c

10.2776

α Angle

88.03

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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
8.61	10.2715	2.1	(0,0,1)
16.81	5.2744	4.4	(1,0,1)
17.27	5.1358	48.2	(0,0,2)
20.24	4.3869	61.9	(0,1,1)
20.79	4.2732	30.4	(0,1,-1)
22.56	3.9411	17.6	(1,0,2)
23.60	3.7701	3.8	(1,1,0)
24.94	3.5707	52.5	(1,1,1)
25.03	3.5579	10.0	(0,1,2)
25.39	3.5086	67.3	(1,1,-1)
25.92	3.4380	10.1	(0,1,-2)
29.00	3.0793	16.9	(1,1,2)
29.05	3.0733	100.0	(2,0,0)
29.78	3.0006	7.0	(1,1,-2)
31.63	2.8286	28.4	(0,1,3)
32.71	2.7380	15.0	(0,1,-3)
33.99	2.6372	5.2	(2,0,2)
34.92	2.5696	64.0	(1,1,3)
35.67	2.5171	31.9	(2,1,1)
35.91	2.5011	68.8	(1,1,-3)
36.00	2.4950	14.9	(2,1,-1)
37.69	2.3868	1.3	(0,2,0)
37.98	2.3694	31.5	(1,0,4)
38.43	2.3426	14.4	(0,2,1)

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Energy Properties

Formation Energy/atom

-2.40179

eV/atom

Energy/atom

-7.22277

eV/atom

Energy above Hull

0.0327

eV/atom

Uncorrected Energy

-6.7111

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

1.6721

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.7165

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038850

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

1.2528

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4155

J/mol·K

Ω Parameter

0.3019

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9548

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.970

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdwi aaadyyko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765574

Reference Citation

The crystal structure and related material properties of Li2MnCu(PO4)2 were obtained from the Materials Project database (MP-ID: mp-765574, 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…

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Raw CIF Data

# generated using pymatgen
data_Li2MnCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14662100
_cell_length_b   4.77635700
_cell_length_c   10.27759859
_cell_angle_alpha   88.03094777
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnCu(PO4)2
_chemical_formula_sum   'Li4 Mn2 Cu2 P4 O16'
_cell_volume   301.55626402
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn4  1  0.75000000  0.47937000  0.78105500  1.0
  Mn  Mn5  1  0.25000000  0.52063000  0.21894500  1.0
  Cu  Cu6  1  0.25000000  0.94592800  0.71473100  1.0
  Cu  Cu7  1  0.75000000  0.05407200  0.28526900  1.0
  P  P8  1  0.25000000  0.41161100  0.90077700  1.0
  P  P9  1  0.75000000  0.92519900  0.58820100  1.0
  P  P10  1  0.25000000  0.07480100  0.41179900  1.0
  P  P11  1  0.75000000  0.58838900  0.09922300  1.0
  O  O12  1  0.75000000  0.70812100  0.95623100  1.0
  O  O13  1  0.25000000  0.73764000  0.89254800  1.0
  O  O14  1  0.04555400  0.28269500  0.83493900  1.0
  O  O15  1  0.45444600  0.28269500  0.83493900  1.0
  O  O16  1  0.55001000  0.78361600  0.66017400  1.0
  O  O17  1  0.94999000  0.78361600  0.66017400  1.0
  O  O18  1  0.75000000  0.24574100  0.59053100  1.0
  O  O19  1  0.25000000  0.18980400  0.55262900  1.0
  O  O20  1  0.75000000  0.81019600  0.44737100  1.0
  O  O21  1  0.25000000  0.75425900  0.40946900  1.0
  O  O22  1  0.05001000  0.21638400  0.33982600  1.0
  O  O23  1  0.44999000  0.21638400  0.33982600  1.0
  O  O24  1  0.54555400  0.71730500  0.16506100  1.0
  O  O25  1  0.95444600  0.71730500  0.16506100  1.0
  O  O26  1  0.75000000  0.26236000  0.10745200  1.0
  O  O27  1  0.25000000  0.29187900  0.04376900  1.0

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