LiMn8O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016165 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LiMn8O16

MP-ID

mp-1016165

Elements

Sites

Density

4.0091

g/cm³

Volume

581.89

Å³

Cell a

5.9010

Cell b

9.8789

Cell c

13.9701

α Angle

45.60

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
12.54	7.0585	100.0	(0,1,0)
12.67	6.9847	97.5	(0,1,2)
17.77	4.9908	81.4	(0,0,2)
17.96	4.9392	88.0	(0,2,2)
25.23	3.5293	1.9	(0,2,0)
25.51	3.4923	2.2	(0,2,4)
28.21	3.1632	12.6	(0,1,-2)
28.40	3.1432	40.0	(0,1,4)
28.45	3.1369	43.0	(0,3,2)
28.64	3.1173	13.5	(0,3,4)
35.99	2.4954	26.6	(0,0,4)
36.38	2.4696	21.3	(0,4,4)
36.48	2.4630	47.1	(2,1,-1)
36.55	2.4583	18.9	(2,2,1)
36.58	2.4567	23.2	(2,1,3)
36.65	2.4520	50.5	(2,2,3)
38.25	2.3528	12.7	(0,3,0)
38.67	2.3282	10.1	(0,3,6)
40.59	2.2228	4.7	(0,4,2)
40.68	2.2179	3.3	(0,2,6)
40.88	2.2076	17.6	(2,0,3)
41.08	2.1974	16.5	(2,3,3)
44.86	2.0207	1.2	(2,2,-1)
45.10	2.0102	1.3	(2,2,5)

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Energy Properties

Formation Energy/atom

-1.86681

eV/atom

Energy/atom

-8.04171

eV/atom

Energy above Hull

0.0259

eV/atom

Uncorrected Energy

-7.0683

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

2.3674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

50.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4766

J/mol·K

Ω Parameter

2.4031

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.736%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9437

smaller = more stable mixing

VEC

4.840

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.453

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.628

Family

O-rich Multi-Component

Matrix Element

O · 0.640

Related Tasks

Related computation task IDs (2)

aaacfvgc aaaeggxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016165

Reference Citation

The crystal structure and related material properties of LiMn8O16 were obtained from the Materials Project database (MP-ID: mp-1016165, 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_LiMn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90103500
_cell_length_b   9.87891700
_cell_length_c   13.97004995
_cell_angle_alpha   45.60244430
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn8O16
_chemical_formula_sum   'Li2 Mn16 O32'
_cell_volume   581.88780508
_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  0.37498800  0.08939300  0.42184300  1.0
  Li  Li1  1  0.62501200  0.08939300  0.92184300  1.0
  Mn  Mn2  1  0.62588700  0.48510200  0.34664200  1.0
  Mn  Mn3  1  0.12437700  0.48595800  0.34567100  1.0
  Mn  Mn4  1  0.62550300  0.82116200  0.83073100  1.0
  Mn  Mn5  1  0.12432900  0.82285800  0.83005400  1.0
  Mn  Mn6  1  0.12366600  0.18758900  0.16097900  1.0
  Mn  Mn7  1  0.62644100  0.18792500  0.16105600  1.0
  Mn  Mn8  1  0.12533500  0.52167100  0.64614300  1.0
  Mn  Mn9  1  0.62539300  0.52430700  0.64377300  1.0
  Mn  Mn10  1  0.87562300  0.48595800  0.84567100  1.0
  Mn  Mn11  1  0.37411300  0.48510200  0.84664200  1.0
  Mn  Mn12  1  0.87567100  0.82285800  0.33005400  1.0
  Mn  Mn13  1  0.37449700  0.82116200  0.33073100  1.0
  Mn  Mn14  1  0.87633400  0.18758900  0.66097900  1.0
  Mn  Mn15  1  0.37355900  0.18792500  0.66105600  1.0
  Mn  Mn16  1  0.87466500  0.52167100  0.14614300  1.0
  Mn  Mn17  1  0.37460700  0.52430700  0.14377300  1.0
  O  O18  1  0.87477100  0.38635200  0.65705000  1.0
  O  O19  1  0.37578500  0.38633400  0.65723400  1.0
  O  O20  1  0.87508400  0.28996700  0.03887800  1.0
  O  O21  1  0.37514900  0.29031000  0.03931500  1.0
  O  O22  1  0.87467100  0.71809000  0.95329600  1.0
  O  O23  1  0.37524600  0.71903200  0.95268400  1.0
  O  O24  1  0.87545300  0.62244100  0.33582500  1.0
  O  O25  1  0.37485700  0.62189000  0.33553100  1.0
  O  O26  1  0.12522900  0.38635200  0.15705000  1.0
  O  O27  1  0.62421500  0.38633400  0.15723400  1.0
  O  O28  1  0.12491600  0.28996700  0.53887800  1.0
  O  O29  1  0.62485100  0.29031000  0.53931500  1.0
  O  O30  1  0.62475400  0.71903200  0.45268400  1.0
  O  O31  1  0.12532900  0.71809000  0.45329600  1.0
  O  O32  1  0.62514300  0.62189000  0.83553100  1.0
  O  O33  1  0.12454700  0.62244100  0.83582500  1.0
  O  O34  1  0.62559400  0.35586200  0.83895100  1.0
  O  O35  1  0.12493600  0.36312700  0.83766500  1.0
  O  O36  1  0.12627600  0.95487100  0.20123300  1.0
  O  O37  1  0.62400500  0.95620800  0.19942000  1.0
  O  O38  1  0.12538900  0.64446100  0.15273300  1.0
  O  O39  1  0.62445100  0.64626500  0.15215500  1.0
  O  O40  1  0.62500400  0.06048400  0.79283400  1.0
  O  O41  1  0.12519000  0.06249200  0.78847800  1.0
  O  O42  1  0.87506400  0.36312700  0.33766500  1.0
  O  O43  1  0.37440600  0.35586200  0.33895100  1.0
  O  O44  1  0.87372400  0.95487100  0.70123300  1.0
  O  O45  1  0.37599500  0.95620800  0.69942000  1.0
  O  O46  1  0.87461100  0.64446100  0.65273300  1.0
  O  O47  1  0.37554900  0.64626500  0.65215500  1.0
  O  O48  1  0.87481000  0.06249200  0.28847800  1.0
  O  O49  1  0.37499600  0.06048400  0.29283400  1.0

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