Li2Mn2Si4O11

High-Entropy Materials HEA

MP-ID: mp-780994 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn2Si4O11

MP-ID

mp-780994

Elements

Sites

Density

2.8970

g/cm³

Volume

472.42

Å³

Cell a

9.7672

Cell b

7.6995

Cell c

7.0764

α Angle

111.23

β Angle

101.83

γ Angle

97.82

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
9.51	9.3022	26.6	(1,0,0)
12.68	6.9835	1.5	(0,1,0)
14.58	6.0757	2.5	(1,0,-1)
14.61	6.0626	54.2	(0,1,-1)
16.95	5.2324	3.3	(1,1,-1)
17.96	4.9385	31.2	(1,-1,1)
18.99	4.6746	26.9	(1,0,1)
20.33	4.3675	67.4	(2,0,-1)
20.35	4.3629	51.2	(2,-1,0)
22.41	3.9670	8.8	(0,1,1)
23.36	3.8081	100.0	(2,1,-1)
24.69	3.6061	7.2	(2,-1,-1)
24.75	3.5979	23.2	(1,-2,1)
24.85	3.5826	46.5	(2,-1,1)
25.34	3.5152	43.0	(2,1,0)
25.51	3.4917	64.6	(0,2,0)
25.76	3.4579	26.0	(1,1,-2)
26.28	3.3909	42.4	(1,2,-1)
26.71	3.3376	21.3	(2,0,1)
27.10	3.2904	4.2	(1,0,-2)
28.15	3.1705	31.6	(0,0,2)
28.20	3.1646	32.2	(2,-2,0)
28.35	3.1486	7.7	(3,0,-1)
28.68	3.1126	4.1	(3,-1,0)

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Energy Properties

Formation Energy/atom

-1.02194

eV/atom

Energy/atom

-6.19408

eV/atom

Energy above Hull

1.8805

eV/atom

Uncorrected Energy

-5.6208

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

0.7245

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.5046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.579

Element Family

Metalloid-Nonmetal

Solute Fraction

0.421

Interstitial Fraction

0.211

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1184

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2984

J/mol·K

Ω Parameter

0.9281

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9490

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8068

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtitv aaabwbke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780994

Reference Citation

The crystal structure and related material properties of Li2Mn2Si4O11 were obtained from the Materials Project database (MP-ID: mp-780994, 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_Li2Mn2Si4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.76717300
_cell_length_b   7.69949491
_cell_length_c   7.07635012
_cell_angle_alpha   111.23231207
_cell_angle_beta   101.82890529
_cell_angle_gamma   97.82288392
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn2Si4O11
_chemical_formula_sum   'Li4 Mn4 Si8 O22'
_cell_volume   472.42037401
_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  0.90608900  0.44099600  0.59070500  1.0
  Li  Li1  1  0.38492000  0.44594000  0.61024700  1.0
  Li  Li2  1  0.61508000  0.55406000  0.38975300  1.0
  Li  Li3  1  0.09391100  0.55900400  0.40929500  1.0
  Mn  Mn4  1  0.66797800  0.24068800  0.78728000  1.0
  Mn  Mn5  1  0.10926000  0.21367900  0.65862800  1.0
  Mn  Mn6  1  0.89074000  0.78632100  0.34137200  1.0
  Mn  Mn7  1  0.33202200  0.75931200  0.21272000  1.0
  Si  Si8  1  0.24830900  0.05263600  0.37066500  1.0
  Si  Si9  1  0.95407600  0.23927000  0.23080400  1.0
  Si  Si10  1  0.52355700  0.23706600  0.22000400  1.0
  Si  Si11  1  0.78341000  0.59914900  0.97077200  1.0
  Si  Si12  1  0.21659000  0.40085100  0.02922800  1.0
  Si  Si13  1  0.47644300  0.76293400  0.77999600  1.0
  Si  Si14  1  0.04592400  0.76073000  0.76919600  1.0
  Si  Si15  1  0.75169100  0.94736400  0.62933500  1.0
  O  O16  1  0.81114200  0.12056800  0.64823100  1.0
  O  O17  1  0.40129500  0.08632100  0.25507700  1.0
  O  O18  1  0.34304500  0.14871700  0.59150900  1.0
  O  O19  1  0.02145400  0.08854700  0.25324600  1.0
  O  O20  1  0.69377800  0.19485200  0.13263900  1.0
  O  O21  1  0.35744300  0.28178500  0.03531800  1.0
  O  O22  1  0.65456100  0.45035300  0.81264100  1.0
  O  O23  1  0.61964700  0.36262000  0.40837100  1.0
  O  O24  1  0.12427100  0.41101000  0.80877500  1.0
  O  O25  1  0.00829600  0.30920000  0.06499300  1.0
  O  O26  1  0.06568600  0.34986800  0.43791400  1.0
  O  O27  1  0.93431400  0.65013200  0.56208600  1.0
  O  O28  1  0.99170400  0.69080000  0.93500700  1.0
  O  O29  1  0.87572900  0.58899000  0.19122500  1.0
  O  O30  1  0.38035300  0.63738000  0.59162900  1.0
  O  O31  1  0.34543900  0.54964700  0.18735900  1.0
  O  O32  1  0.64255700  0.71821500  0.96468200  1.0
  O  O33  1  0.30622200  0.80514800  0.86736100  1.0
  O  O34  1  0.97854600  0.91145300  0.74675400  1.0
  O  O35  1  0.65695600  0.85128300  0.40849100  1.0
  O  O36  1  0.59870500  0.91367900  0.74492300  1.0
  O  O37  1  0.18885800  0.87943200  0.35176900  1.0

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