Li3Mn(PO4)2

High-Entropy Materials HEA

MP-ID: mp-801735 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Mn(PO4)2

MP-ID

mp-801735

Elements

Sites

Density

3.0421

g/cm³

Volume

290.07

Å³

Cell a

4.7458

Cell b

5.0830

Cell c

13.7889

α Angle

98.65

β Angle

89.86

γ Angle

117.78

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.03	6.7956	91.9	(0,0,2)
20.03	4.4327	3.5	(0,1,0)
21.25	4.1818	100.0	(1,-1,0)
22.02	4.0375	40.0	(0,1,-2)
24.06	3.6994	71.6	(1,-1,2)
24.09	3.6940	71.8	(1,0,-2)
25.78	3.4554	3.0	(0,1,2)
25.85	3.4472	2.2	(1,0,2)
26.23	3.3978	1.1	(0,0,4)
27.82	3.2066	50.2	(1,-1,3)
30.32	2.9475	26.5	(0,1,-4)
32.63	2.7440	30.0	(1,0,-4)
35.28	2.5437	5.0	(1,0,4)
35.77	2.5100	4.5	(1,1,0)
35.91	2.5006	25.7	(0,1,4)
36.36	2.4710	6.5	(1,-2,2)
37.34	2.4080	2.9	(1,1,1)
37.92	2.3729	5.0	(2,-1,0)
38.05	2.3648	18.9	(1,0,-5)
38.44	2.3417	1.6	(1,-2,3)
38.50	2.3386	1.2	(2,-1,1)
39.79	2.2652	2.1	(0,0,6)
40.02	2.2529	19.5	(1,1,2)
40.09	2.2489	3.2	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.41384

eV/atom

Energy/atom

-5.07837

eV/atom

Energy above Hull

2.2067

eV/atom

Uncorrected Energy

-4.5667

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

2.9055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7416

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033580

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.1634

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.124%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0336

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.037

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtpzz aaabwbqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801735

Reference Citation

The crystal structure and related material properties of Li3Mn(PO4)2 were obtained from the Materials Project database (MP-ID: mp-801735, 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_Li3Mn(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74578900
_cell_length_b   5.08300123
_cell_length_c   13.78888202
_cell_angle_alpha   98.65321704
_cell_angle_beta   89.85693162
_cell_angle_gamma   117.78025213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn(PO4)2
_chemical_formula_sum   'Li6 Mn2 P4 O16'
_cell_volume   290.06832421
_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  0.67859300  0.01261600  0.66075600  1.0
  Li  Li1  1  0.65485800  0.01053800  0.16127800  1.0
  Li  Li2  1  0.34401600  0.99302000  0.83874000  1.0
  Li  Li3  1  0.32118500  0.98865600  0.34087900  1.0
  Li  Li4  1  0.01908400  0.50112900  0.74997200  1.0
  Li  Li5  1  0.97918200  0.50122900  0.25043600  1.0
  Mn  Mn6  1  0.00080500  0.00440200  0.49948800  1.0
  Mn  Mn7  1  0.99958600  0.00063500  0.00026900  1.0
  P  P8  1  0.65232200  0.54806400  0.88358900  1.0
  P  P9  1  0.66126900  0.54989100  0.38349100  1.0
  P  P10  1  0.33860900  0.45694900  0.61598200  1.0
  P  P11  1  0.34680900  0.45293900  0.11711500  1.0
  O  O12  1  0.77629200  0.36169600  0.85949700  1.0
  O  O13  1  0.30327400  0.36362700  0.35982700  1.0
  O  O14  1  0.43073700  0.28484700  0.96791700  1.0
  O  O15  1  0.78791400  0.28646000  0.46772100  1.0
  O  O16  1  0.47207300  0.74798400  0.79419900  1.0
  O  O17  1  0.32465200  0.20761500  0.58262100  1.0
  O  O18  1  0.86310700  0.74910100  0.29424300  1.0
  O  O19  1  0.04541700  0.20421300  0.08367800  1.0
  O  O20  1  0.95407700  0.79777700  0.91654300  1.0
  O  O21  1  0.13618000  0.25740900  0.70508500  1.0
  O  O22  1  0.67565700  0.79932000  0.41678500  1.0
  O  O23  1  0.52669500  0.25270200  0.20657400  1.0
  O  O24  1  0.21271500  0.72093100  0.53137400  1.0
  O  O25  1  0.56900500  0.71594000  0.03299400  1.0
  O  O26  1  0.69636200  0.64205200  0.64016600  1.0
  O  O27  1  0.22220900  0.63865300  0.14119600  1.0

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