Li5Mn4(Si3O10)2

High-Entropy Materials HEA

MP-ID: mp-778120 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Mn4(Si3O10)2

MP-ID

mp-778120

Elements

Sites

Density

2.9076

g/cm³

Volume

424.31

Å³

Cell a

5.4490

Cell b

5.4612

Cell c

16.3598

α Angle

84.69

β Angle

95.34

γ Angle

118.76

Space Group

Point Group

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
10.88	8.1321	82.3	(0,0,2)
18.56	4.7806	22.1	(0,1,0)
18.60	4.7697	11.2	(1,0,0)
19.02	4.6670	100.0	(1,-1,0)
19.06	4.6560	37.9	(0,1,1)
19.10	4.6473	46.1	(1,0,-1)
19.64	4.5201	6.7	(0,1,-1)
19.69	4.5097	2.3	(1,0,1)
20.90	4.2506	8.4	(1,-1,-2)
21.03	4.2235	18.8	(0,1,2)
21.06	4.2179	27.3	(1,0,-2)
21.86	4.0661	19.3	(0,0,4)
22.08	4.0260	34.2	(0,1,-2)
22.12	4.0178	32.9	(1,0,2)
22.97	3.8714	11.5	(1,-1,2)
24.14	3.6872	13.1	(0,1,3)
24.16	3.6842	24.3	(1,0,-3)
25.55	3.4861	2.7	(1,0,3)
27.50	3.2440	1.2	(1,-1,-4)
28.02	3.1845	24.5	(0,1,4)
28.03	3.1830	21.6	(1,0,-4)
30.68	2.9140	7.0	(1,-1,4)
32.21	2.7787	14.5	(1,1,0)
32.44	2.7598	1.1	(1,0,-5)

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Energy Properties

Formation Energy/atom

-2.70735

eV/atom

Energy/atom

-7.78460

eV/atom

Energy above Hull

0.0708

eV/atom

Uncorrected Energy

-7.2014

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

3.0023

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040060

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

0.171

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1480

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5444

J/mol·K

Ω Parameter

0.8388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.485%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9940

smaller = more stable mixing

VEC

3.914

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8281

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778120

Reference Citation

The crystal structure and related material properties of Li5Mn4(Si3O10)2 were obtained from the Materials Project database (MP-ID: mp-778120, 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_Li5Mn4(Si3O10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44901977
_cell_length_b   5.46121495
_cell_length_c   16.35978525
_cell_angle_alpha   84.68764204
_cell_angle_beta   95.34267194
_cell_angle_gamma   118.75531519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn4(Si3O10)2
_chemical_formula_sum   'Li5 Mn4 Si6 O20'
_cell_volume   424.31131666
_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  0.40640100  0.79580800  0.77184800  1.0
  Li  Li1  1  0.33302400  0.84050100  0.44383900  1.0
  Li  Li2  1  0.66673100  0.16044200  0.55686700  1.0
  Li  Li3  1  0.58820400  0.19524800  0.23588500  1.0
  Li  Li4  1  0.85388900  0.35860000  0.04948200  1.0
  Mn  Mn5  1  0.99317200  0.79971900  0.58201400  1.0
  Mn  Mn6  1  0.19789400  0.01164600  0.07933400  1.0
  Mn  Mn7  1  0.79768300  0.97970900  0.91728100  1.0
  Mn  Mn8  1  0.00670600  0.20593700  0.41687000  1.0
  Si  Si9  1  0.11672200  0.12038400  0.75125200  1.0
  Si  Si10  1  0.33173600  0.47075800  0.59888100  1.0
  Si  Si11  1  0.47505800  0.32129100  0.90350500  1.0
  Si  Si12  1  0.51710100  0.66736100  0.09553400  1.0
  Si  Si13  1  0.67098000  0.53197400  0.40250100  1.0
  Si  Si14  1  0.88243100  0.87796900  0.24837500  1.0
  O  O15  1  0.08536200  0.87697300  0.69451800  1.0
  O  O16  1  0.15557500  0.95609600  0.19720400  1.0
  O  O17  1  0.22735300  0.42209500  0.69500400  1.0
  O  O18  1  0.49090600  0.62901900  0.88930400  1.0
  O  O19  1  0.07147300  0.21000500  0.54677700  1.0
  O  O20  1  0.20917100  0.12119400  0.96302200  1.0
  O  O21  1  0.35639900  0.77403000  0.56582400  1.0
  O  O22  1  0.21827100  0.65362100  0.06861700  1.0
  O  O23  1  0.37838500  0.54395900  0.40373800  1.0
  O  O24  1  0.37929200  0.16024200  0.81621100  1.0
  O  O25  1  0.61030200  0.81743000  0.18475200  1.0
  O  O26  1  0.62623000  0.46255600  0.59579100  1.0
  O  O27  1  0.76072700  0.31725800  0.93680700  1.0
  O  O28  1  0.64132500  0.22630200  0.43443400  1.0
  O  O29  1  0.77833400  0.89607300  0.03815100  1.0
  O  O30  1  0.93239800  0.79041000  0.45502400  1.0
  O  O31  1  0.53364000  0.37054600  0.10379500  1.0
  O  O32  1  0.78298700  0.58227400  0.30691600  1.0
  O  O33  1  0.84504900  0.05457000  0.80113500  1.0
  O  O34  1  0.90928300  0.12466800  0.30275800  1.0

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