Li2MnP3O10

High-Entropy Materials HEA

MP-ID: mp-863414 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Li2MnP3O10

MP-ID

mp-863414

Elements

Sites

Density

2.8624

g/cm³

Volume

373.30

Å³

Cell a

8.6133

Cell b

4.6743

Cell c

9.3621

α Angle

82.04

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
9.54	9.2719	68.2	(0,0,1)
19.14	4.6359	22.7	(0,0,2)
19.17	4.6292	3.4	(0,1,0)
20.22	4.3920	3.0	(0,1,1)
20.62	4.3067	20.6	(2,0,0)
21.77	4.0822	1.1	(1,0,2)
21.80	4.0776	3.6	(1,1,0)
22.63	3.9298	9.8	(0,1,-1)
22.73	3.9127	16.4	(1,1,1)
22.77	3.9059	14.9	(2,0,1)
24.90	3.5753	12.7	(1,1,-1)
28.28	3.1553	9.8	(2,0,2)
28.30	3.1532	100.0	(2,1,0)
28.89	3.0906	14.2	(0,0,3)
29.04	3.0750	23.0	(2,1,1)
29.09	3.0700	9.6	(0,1,-2)
30.80	2.9029	2.5	(2,1,-1)
30.92	2.8918	18.2	(1,1,-2)
32.53	2.7525	29.4	(0,1,3)
32.81	2.7298	22.4	(2,1,2)
34.20	2.6219	1.0	(1,1,3)
35.76	2.5110	16.6	(2,0,3)
35.92	2.4999	2.3	(2,1,-2)
37.42	2.4032	7.8	(3,1,1)

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Energy Properties

Formation Energy/atom

-2.52850

eV/atom

Energy/atom

-7.44762

eV/atom

Energy above Hull

0.0798

eV/atom

Uncorrected Energy

-6.9140

eV/atom

Volume/atom

11.67

Å³

c/a Ratio

1.0869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.188

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0408

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6535

J/mol·K

Ω Parameter

0.1704

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9149

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.460

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7508

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdmt aaaeanzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863414

Reference Citation

The crystal structure and related material properties of Li2MnP3O10 were obtained from the Materials Project database (MP-ID: mp-863414, 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_Li2MnP3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61334300
_cell_length_b   4.67430200
_cell_length_c   9.36211777
_cell_angle_alpha   82.03701072
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnP3O10
_chemical_formula_sum   'Li4 Mn2 P6 O20'
_cell_volume   373.29718912
_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  0.92081300  0.96018900  0.37618300  1.0
  Li  Li1  1  0.57918700  0.96018900  0.37618300  1.0
  Li  Li2  1  0.42081300  0.03981100  0.62381700  1.0
  Li  Li3  1  0.07918700  0.03981100  0.62381700  1.0
  Mn  Mn4  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.50000000  0.00000000  0.00000000  1.0
  P  P6  1  0.75000000  0.67049800  0.83025900  1.0
  P  P7  1  0.25000000  0.59981300  0.47253900  1.0
  P  P8  1  0.25000000  0.46820100  0.86255200  1.0
  P  P9  1  0.75000000  0.53179900  0.13744800  1.0
  P  P10  1  0.75000000  0.40018700  0.52746100  1.0
  P  P11  1  0.25000000  0.32950200  0.16974100  1.0
  O  O12  1  0.89818100  0.85109500  0.83981000  1.0
  O  O13  1  0.60181900  0.85109500  0.83981000  1.0
  O  O14  1  0.25000000  0.74758300  0.76398600  1.0
  O  O15  1  0.39755000  0.77371700  0.47118600  1.0
  O  O16  1  0.10245000  0.77371700  0.47118600  1.0
  O  O17  1  0.75000000  0.68973300  0.43297200  1.0
  O  O18  1  0.60194400  0.71891600  0.13800200  1.0
  O  O19  1  0.89805600  0.71891600  0.13800200  1.0
  O  O20  1  0.75000000  0.42349800  0.97275400  1.0
  O  O21  1  0.25000000  0.50304000  0.29425800  1.0
  O  O22  1  0.75000000  0.49696000  0.70574200  1.0
  O  O23  1  0.25000000  0.57650200  0.02724600  1.0
  O  O24  1  0.10194400  0.28108400  0.86199800  1.0
  O  O25  1  0.39805600  0.28108400  0.86199800  1.0
  O  O26  1  0.25000000  0.31026700  0.56702800  1.0
  O  O27  1  0.89755000  0.22628300  0.52881400  1.0
  O  O28  1  0.60245000  0.22628300  0.52881400  1.0
  O  O29  1  0.75000000  0.25241700  0.23601400  1.0
  O  O30  1  0.39818100  0.14890500  0.16019000  1.0
  O  O31  1  0.10181900  0.14890500  0.16019000  1.0

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