Li7Mn3Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-829746 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li7Mn3Fe(PO4)6

MP-ID

mp-829746

Elements

Sites

Density

2.8312

g/cm³

Volume

492.13

Å³

Cell a

8.8072

Cell b

8.8072

Cell c

8.8072

α Angle

60.83

β Angle

60.83

γ Angle

60.83

Space Group

Point Group

Crystal System

Trigonal

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
12.18	7.2659	1.4	(1,0,0)
14.13	6.2659	35.6	(1,1,0)
19.91	4.4589	31.1	(1,0,-1)
20.17	4.4029	80.1	(2,1,1)
23.52	3.7828	100.0	(2,1,0)
23.52	3.7828	50.0	(2,0,1)
24.92	3.5727	4.4	(2,2,2)
28.49	3.1329	49.4	(2,2,0)
30.92	2.8924	27.8	(2,0,-1)
32.10	2.7881	42.1	(3,2,1)
32.10	2.7881	21.0	(3,1,2)
34.85	2.5744	35.1	(2,-1,-1)
35.00	2.5634	18.0	(3,1,0)
41.00	2.2015	3.0	(4,2,2)
42.41	2.1314	1.3	(2,1,-2)
42.47	2.1283	3.8	(3,1,-1)
42.80	2.1129	4.6	(4,2,1)
43.06	2.1009	2.5	(4,3,2)
43.06	2.1009	4.9	(4,2,3)
43.06	2.1005	5.5	(3,0,-1)
43.32	2.0886	2.3	(3,3,0)
43.83	2.0655	2.6	(4,3,3)
45.61	1.9890	3.2	(3,2,-1)
45.61	1.9890	6.5	(3,-1,2)

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Energy Properties

Formation Energy/atom

-2.50468

eV/atom

Energy/atom

-7.39645

eV/atom

Energy above Hull

0.0787

eV/atom

Uncorrected Energy

-6.8172

eV/atom

Volume/atom

12.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.585

Element Family

Metalloid-Nonmetal

Solute Fraction

0.415

Interstitial Fraction

0.146

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1784

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7974

J/mol·K

Ω Parameter

0.2200

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.388%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9886

smaller = more stable mixing

VEC

3.951

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.860

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvlbj aaadzuya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-829746

Reference Citation

The crystal structure and related material properties of Li7Mn3Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-829746, 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_Li7Mn3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80718894
_cell_length_b   8.80718894
_cell_length_c   8.80718903
_cell_angle_alpha   60.83288008
_cell_angle_beta   60.83288008
_cell_angle_gamma   60.83287372
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Mn3Fe(PO4)6
_chemical_formula_sum   'Li7 Mn3 Fe1 P6 O24'
_cell_volume   492.12794929
_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  0.64896300  0.23459200  0.81783800  1.0
  Li  Li1  1  0.23459200  0.81783800  0.64896300  1.0
  Li  Li2  1  0.22457600  0.39819600  0.72212100  1.0
  Li  Li3  1  0.01584800  0.01584800  0.01584800  1.0
  Li  Li4  1  0.81783800  0.64896300  0.23459200  1.0
  Li  Li5  1  0.72212100  0.22457600  0.39819600  1.0
  Li  Li6  1  0.39819600  0.72212100  0.22457600  1.0
  Mn  Mn7  1  0.85049100  0.85049100  0.85049100  1.0
  Mn  Mn8  1  0.35253100  0.35253100  0.35253100  1.0
  Mn  Mn9  1  0.64613900  0.64613900  0.64613900  1.0
  Fe  Fe10  1  0.14650100  0.14650100  0.14650100  1.0
  P  P11  1  0.24504100  0.54210000  0.96204000  1.0
  P  P12  1  0.96204000  0.24504100  0.54210000  1.0
  P  P13  1  0.54210000  0.96204000  0.24504100  1.0
  P  P14  1  0.44765800  0.05023400  0.74873200  1.0
  P  P15  1  0.05023400  0.74873200  0.44765800  1.0
  P  P16  1  0.74873200  0.44765800  0.05023400  1.0
  O  O17  1  0.12723500  0.28786400  0.50901300  1.0
  O  O18  1  0.50901300  0.12723500  0.28786400  1.0
  O  O19  1  0.28786400  0.50901300  0.12723500  1.0
  O  O20  1  0.07759800  0.72291700  0.94727000  1.0
  O  O21  1  0.40147000  0.56697300  0.77550900  1.0
  O  O22  1  0.20130600  0.37874200  0.98515100  1.0
  O  O23  1  0.94727000  0.07759800  0.72291700  1.0
  O  O24  1  0.77550900  0.40147000  0.56697300  1.0
  O  O25  1  0.56697300  0.77550900  0.40147000  1.0
  O  O26  1  0.60865700  0.03247200  0.79193300  1.0
  O  O27  1  0.25644500  0.09737900  0.89990300  1.0
  O  O28  1  0.03247200  0.79193300  0.60865700  1.0
  O  O29  1  0.98515100  0.20130600  0.37874200  1.0
  O  O30  1  0.72291700  0.94727000  0.07759800  1.0
  O  O31  1  0.37874200  0.98515100  0.20130600  1.0
  O  O32  1  0.44410700  0.22988600  0.57470600  1.0
  O  O33  1  0.22988600  0.57470600  0.44410700  1.0
  O  O34  1  0.09737900  0.89990300  0.25644500  1.0
  O  O35  1  0.79193300  0.60865700  0.03247200  1.0
  O  O36  1  0.57470600  0.44410700  0.22988600  1.0
  O  O37  1  0.89990300  0.25644500  0.09737900  1.0
  O  O38  1  0.71783900  0.47387700  0.88311800  1.0
  O  O39  1  0.47387700  0.88311800  0.71783900  1.0
  O  O40  1  0.88311800  0.71783900  0.47387700  1.0

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