Li2Mn5(Si2O7)2

High-Entropy Materials HEA

MP-ID: mp-756814 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Mn5(Si2O7)2

MP-ID

mp-756814

Elements

Sites

Density

3.4659

g/cm³

Volume

598.80

Å³

Cell a

8.3146

Cell b

9.4566

Cell c

8.6164

α Angle

109.35

β Angle

106.98

γ Angle

94.88

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.21	7.2511	14.1	(0,1,-1)
13.18	6.7183	32.9	(1,0,-1)
18.05	4.9147	14.2	(0,1,1)
18.83	4.7116	2.6	(1,0,1)
20.32	4.3697	10.9	(0,2,0)
21.53	4.1277	7.3	(1,1,-2)
22.35	3.9779	9.6	(1,-2,1)
22.49	3.9533	10.3	(1,2,-1)
22.83	3.8944	24.8	(2,0,0)
23.98	3.7112	2.9	(2,-1,-1)
24.19	3.6785	2.3	(2,1,-1)
24.55	3.6256	7.4	(0,2,-2)
25.99	3.4286	70.6	(1,-2,-1)
26.54	3.3592	4.0	(2,0,-2)
26.99	3.3038	12.5	(1,-1,-2)
27.14	3.2856	9.3	(1,-1,2)
27.44	3.2508	7.5	(2,-2,0)
27.64	3.2274	43.1	(2,-1,1)
28.42	3.1407	6.5	(0,3,-1)
30.52	2.9290	100.0	(1,-3,0)
30.97	2.8879	5.4	(2,2,-2)
32.34	2.7681	12.8	(1,3,-2)
32.42	2.7615	64.1	(3,0,-1)
32.69	2.7393	68.2	(1,2,-3)

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Energy Properties

Formation Energy/atom

-2.67634

eV/atom

Energy/atom

-8.30037

eV/atom

Energy above Hull

0.0300

eV/atom

Uncorrected Energy

-7.5821

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

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)

aaabvefq aaadpyse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756814

Reference Citation

The crystal structure and related material properties of Li2Mn5(Si2O7)2 were obtained from the Materials Project database (MP-ID: mp-756814, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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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   8.31459039
_cell_length_b   9.45657869
_cell_length_c   8.61642924
_cell_angle_alpha   109.35012648
_cell_angle_beta   106.98415944
_cell_angle_gamma   94.87712680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn5(Si2O7)2
_chemical_formula_sum   'Li4 Mn10 Si8 O28'
_cell_volume   598.80268202
_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  0.93471700  0.29218000  0.83150300  1.0
  Li  Li1  1  0.43472700  0.79212100  0.33142800  1.0
  Li  Li2  1  0.56527000  0.20788100  0.66858900  1.0
  Li  Li3  1  0.06526400  0.70782200  0.16850200  1.0
  Mn  Mn4  1  0.49999400  0.50001400  0.49995200  1.0
  Mn  Mn5  1  0.32147800  0.77411600  0.94651500  1.0
  Mn  Mn6  1  0.67855000  0.22583400  0.05349200  1.0
  Mn  Mn7  1  0.25242500  0.37660000  0.67432700  1.0
  Mn  Mn8  1  0.74760200  0.62340200  0.32566000  1.0
  Mn  Mn9  1  0.99999900  0.99999000  0.99995800  1.0
  Mn  Mn10  1  0.82156200  0.27399000  0.44655900  1.0
  Mn  Mn11  1  0.17844500  0.72602500  0.55346700  1.0
  Mn  Mn12  1  0.75251200  0.87670800  0.17440500  1.0
  Mn  Mn13  1  0.24748800  0.12331100  0.82560200  1.0
  Si  Si14  1  0.93128300  0.57506000  0.71541300  1.0
  Si  Si15  1  0.43129300  0.07505800  0.21543500  1.0
  Si  Si16  1  0.56869800  0.92493600  0.78457100  1.0
  Si  Si17  1  0.06872200  0.42494300  0.28460100  1.0
  Si  Si18  1  0.30839100  0.48877000  0.09797000  1.0
  Si  Si19  1  0.80838000  0.98878400  0.59799700  1.0
  Si  Si20  1  0.19158600  0.01120300  0.40198100  1.0
  Si  Si21  1  0.69158900  0.51122500  0.90202200  1.0
  O  O22  1  0.24485800  0.63979600  0.06896600  1.0
  O  O23  1  0.74483800  0.13980900  0.56903000  1.0
  O  O24  1  0.25516600  0.86020800  0.43099300  1.0
  O  O25  1  0.75512800  0.36021100  0.93105300  1.0
  O  O26  1  0.07236400  0.72281600  0.74948600  1.0
  O  O27  1  0.57240200  0.22279800  0.24954700  1.0
  O  O28  1  0.42761200  0.77719200  0.75047500  1.0
  O  O29  1  0.92764900  0.27718900  0.25054500  1.0
  O  O30  1  0.14721600  0.38552200  0.12190500  1.0
  O  O31  1  0.64720000  0.88553600  0.62188100  1.0
  O  O32  1  0.35278600  0.11445100  0.37812500  1.0
  O  O33  1  0.85278100  0.61447000  0.87810600  1.0
  O  O34  1  0.00924600  0.41788400  0.69701800  1.0
  O  O35  1  0.50928500  0.91789600  0.19701100  1.0
  O  O36  1  0.49070700  0.08209700  0.80300600  1.0
  O  O37  1  0.99076200  0.58212000  0.30299800  1.0
  O  O38  1  0.97324300  0.05877400  0.78416700  1.0
  O  O39  1  0.47327200  0.55877400  0.28414600  1.0
  O  O40  1  0.52673000  0.44124900  0.71581800  1.0
  O  O41  1  0.02674900  0.94123700  0.21577800  1.0
  O  O42  1  0.33902500  0.36420200  0.93136000  1.0
  O  O43  1  0.83910100  0.86428900  0.43139600  1.0
  O  O44  1  0.16089800  0.13569400  0.56860500  1.0
  O  O45  1  0.66096900  0.63579800  0.06863500  1.0
  O  O46  1  0.26989500  0.02836300  0.02867800  1.0
  O  O47  1  0.76991100  0.52837500  0.52865000  1.0
  O  O48  1  0.23011000  0.47163900  0.47135300  1.0
  O  O49  1  0.73012400  0.97164100  0.97131400  1.0

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