Li2Mn5(PO4)4

High-Entropy Materials HEA

MP-ID: mp-831159 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn5(PO4)4

MP-ID

mp-831159

Elements

Sites

Density

3.2995

g/cm³

Volume

336.41

Å³

Cell a

8.2757

Cell b

8.3755

Cell c

5.3519

α Angle

90.22

β Angle

102.14

γ Angle

111.37

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
11.39	7.7692	30.9	(0,1,0)
11.79	7.5051	9.2	(1,0,0)
17.01	5.2118	2.5	(0,0,1)
18.39	4.8253	10.1	(1,0,-1)
19.27	4.6061	3.6	(1,1,0)
19.66	4.5166	80.6	(0,1,-1)
21.35	4.1616	43.5	(0,1,1)
22.13	4.0175	90.5	(2,-1,0)
22.77	3.9049	8.0	(1,-1,1)
22.88	3.8870	46.8	(1,0,1)
22.89	3.8846	8.3	(0,2,0)
23.19	3.8357	1.3	(1,1,-1)
23.71	3.7525	1.9	(2,0,0)
25.91	3.4382	4.5	(2,0,-1)
27.09	3.2913	6.9	(1,-2,-1)
27.40	3.2554	100.0	(0,2,-1)
27.95	3.1926	33.1	(1,-2,1)
28.21	3.1634	42.4	(1,1,1)
29.58	3.0200	12.8	(1,2,0)
29.88	2.9907	7.0	(0,2,1)
30.07	2.9721	24.7	(2,1,0)
30.67	2.9155	21.9	(2,-1,1)
31.30	2.8580	33.1	(2,1,-1)
31.78	2.8158	2.2	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.38015

eV/atom

Energy/atom

-5.95264

eV/atom

Energy above Hull

2.2136

eV/atom

Uncorrected Energy

-5.2366

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

0.6467

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.5933

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.064190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.148

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0981

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1292

J/mol·K

Ω Parameter

0.3433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.623%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9092

smaller = more stable mixing

VEC

4.481

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.488

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwubn aaabwwsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-831159

Reference Citation

The crystal structure and related material properties of Li2Mn5(PO4)4 were obtained from the Materials Project database (MP-ID: mp-831159, 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

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Raw CIF Data

# generated using pymatgen
data_Li2Mn5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27568000
_cell_length_b   8.37550351
_cell_length_c   5.35187786
_cell_angle_alpha   90.21550733
_cell_angle_beta   102.13628799
_cell_angle_gamma   111.37013728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn5(PO4)4
_chemical_formula_sum   'Li2 Mn5 P4 O16'
_cell_volume   336.41076067
_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  0.29645100  0.60834600  0.06238000  1.0
  Li  Li1  1  0.70354900  0.39165400  0.93762000  1.0
  Mn  Mn2  1  0.78443800  0.10063000  0.25605300  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn4  1  0.66808200  0.64455900  0.40925200  1.0
  Mn  Mn5  1  0.33191800  0.35544100  0.59074800  1.0
  Mn  Mn6  1  0.21556200  0.89937000  0.74394700  1.0
  P  P7  1  0.42483300  0.13151800  0.20670400  1.0
  P  P8  1  0.02812900  0.61914800  0.29665600  1.0
  P  P9  1  0.97187100  0.38085200  0.70334400  1.0
  P  P10  1  0.57516700  0.86848200  0.79329600  1.0
  O  O11  1  0.96173100  0.33062800  0.20686800  1.0
  O  O12  1  0.86949700  0.75642200  0.32041200  1.0
  O  O13  1  0.26366900  0.07911000  0.02988100  1.0
  O  O14  1  0.50845700  0.87491300  0.22975900  1.0
  O  O15  1  0.55712400  0.31924600  0.18432800  1.0
  O  O16  1  0.09465000  0.73557600  0.17525000  1.0
  O  O17  1  0.83024200  0.35160400  0.51509800  1.0
  O  O18  1  0.37903300  0.26244000  0.36370600  1.0
  O  O19  1  0.62096700  0.73756000  0.63629400  1.0
  O  O20  1  0.16975800  0.64839600  0.48490200  1.0
  O  O21  1  0.90535000  0.26442400  0.82475000  1.0
  O  O22  1  0.44287600  0.68075400  0.81567200  1.0
  O  O23  1  0.49154300  0.12508700  0.77024100  1.0
  O  O24  1  0.73633100  0.92089000  0.97011900  1.0
  O  O25  1  0.13050300  0.24357800  0.67958800  1.0
  O  O26  1  0.03826900  0.66937200  0.79313200  1.0

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