Li2Mn5(Si2O7)2

High-Entropy Materials HEA

MP-ID: mp-796795 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn5(Si2O7)2

MP-ID

mp-796795

Elements

Sites

Density

3.4343

g/cm³

Volume

302.16

Å³

Cell a

7.6562

Cell b

8.1049

Cell c

5.5616

α Angle

93.44

β Angle

103.83

γ Angle

113.67

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
13.18	6.7154	9.1	(1,0,0)
13.55	6.5348	4.1	(1,-1,0)
16.68	5.3166	17.5	(0,0,1)
18.84	4.7102	9.3	(0,1,-1)
20.19	4.3981	27.8	(1,-1,-1)
21.47	4.1388	9.0	(1,1,0)
22.34	3.9800	2.2	(0,1,1)
23.30	3.8179	6.3	(1,1,-1)
23.95	3.7149	11.5	(2,-1,0)
24.16	3.6841	4.3	(1,0,1)
24.36	3.6541	10.3	(0,2,0)
25.92	3.4378	50.0	(2,-1,-1)
26.55	3.3577	6.8	(2,0,0)
27.02	3.3000	3.1	(2,0,-1)
27.29	3.2674	30.3	(2,-2,0)
27.57	3.2350	100.0	(1,-2,1)
28.14	3.1715	3.1	(1,-2,-1)
30.29	2.9507	5.1	(2,-2,-1)
30.83	2.8999	4.0	(1,1,1)
32.06	2.7915	15.0	(0,2,1)
32.46	2.7583	1.4	(1,0,-2)
32.54	2.7521	35.1	(1,2,0)
32.69	2.7397	11.9	(1,2,-1)
33.09	2.7068	2.7	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.72486

eV/atom

Energy/atom

-6.34889

eV/atom

Energy above Hull

1.9815

eV/atom

Uncorrected Energy

-5.6306

eV/atom

Volume/atom

12.09

Å³

c/a Ratio

0.7264

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.7208

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.560

Element Family

Metalloid-Nonmetal

Solute Fraction

0.440

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1419

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4934

J/mol·K

Ω Parameter

0.8426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.573%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9506

smaller = more stable mixing

VEC

4.360

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.218

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8237

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtirz aaabwbjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-796795

Reference Citation

The crystal structure and related material properties of Li2Mn5(Si2O7)2 were obtained from the Materials Project database (MP-ID: mp-796795, 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(Si2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65614500
_cell_length_b   8.10484962
_cell_length_c   5.56158156
_cell_angle_alpha   93.44038458
_cell_angle_beta   103.83317150
_cell_angle_gamma   113.66701250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn5(Si2O7)2
_chemical_formula_sum   'Li2 Mn5 Si4 O14'
_cell_volume   302.15554571
_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  0.46019600  0.22888100  0.10149000  1.0
  Li  Li1  1  0.53980400  0.77111900  0.89851000  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn3  1  0.82041200  0.09169800  0.38022900  1.0
  Mn  Mn4  1  0.70411900  0.63089900  0.58084900  1.0
  Mn  Mn5  1  0.29588100  0.36910100  0.41915100  1.0
  Mn  Mn6  1  0.17958800  0.90830200  0.61977100  1.0
  Si  Si7  1  0.85973000  0.50612200  0.21693500  1.0
  Si  Si8  1  0.38968900  0.79284200  0.20824300  1.0
  Si  Si9  1  0.61031100  0.20715800  0.79175700  1.0
  Si  Si10  1  0.14027000  0.49387800  0.78306500  1.0
  O  O11  1  0.56868700  0.88426100  0.17672000  1.0
  O  O12  1  0.96901600  0.79620000  0.32508600  1.0
  O  O13  1  0.26762900  0.52991500  0.02313400  1.0
  O  O14  1  0.72463100  0.42425900  0.31454800  1.0
  O  O15  1  0.27277700  0.02763100  0.18857100  1.0
  O  O16  1  0.43338000  0.69918700  0.40654500  1.0
  O  O17  1  0.00267900  0.30352600  0.23775000  1.0
  O  O18  1  0.99732100  0.69647400  0.76225000  1.0
  O  O19  1  0.56662000  0.30081300  0.59345500  1.0
  O  O20  1  0.72722300  0.97236900  0.81142900  1.0
  O  O21  1  0.27536900  0.57574100  0.68545200  1.0
  O  O22  1  0.73237100  0.47008500  0.97686600  1.0
  O  O23  1  0.03098400  0.20380000  0.67491400  1.0
  O  O24  1  0.43131300  0.11573900  0.82328000  1.0

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