Li9Mn20O40

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673697 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

Li9Mn20O40

MP-ID

mp-673697

Elements

Sites

Density

4.3765

g/cm³

Volume

683.42

Å³

Cell a

10.0132

Cell b

10.0132

Cell c

10.0132

α Angle

99.61

β Angle

99.61

γ Angle

131.77

Space Group

I-4

Point Group

-4

Crystal System

Tetragonal

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 23)

2θ	d (Å)	I	hkl
18.80	4.7210	100.0	(1,0,1)
36.43	2.4666	14.7	(2,1,0)
36.45	2.4649	29.4	(1,0,3)
38.12	2.3605	9.9	(2,0,2)
44.28	2.0455	17.8	(2,2,-2)
44.32	2.0436	35.4	(2,-2,4)
48.52	1.8762	6.3	(2,1,2)
48.54	1.8755	3.2	(2,-1,4)
58.63	1.5745	5.9	(3,2,-1)
58.67	1.5737	1.6	(3,0,3)
58.68	1.5732	11.7	(2,-1,5)
64.45	1.4457	20.6	(4,0,2)
64.48	1.4451	10.3	(2,-2,6)
67.78	1.3827	4.4	(3,2,1)
67.81	1.3821	4.4	(3,0,4)
67.82	1.3818	4.4	(1,0,6)
76.35	1.2473	1.5	(4,1,2)
76.38	1.2468	3.0	(2,1,5)
77.38	1.2333	2.0	(4,2,0)
77.44	1.2325	3.9	(2,0,6)
81.56	1.1803	8.0	(4,0,4)
84.63	1.1452	3.5	(4,1,3)
84.67	1.1447	2.9	(3,-2,7)

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Energy Properties

Formation Energy/atom

-1.96560

eV/atom

Energy/atom

-7.73863

eV/atom

Energy above Hull

0.0856

eV/atom

Uncorrected Energy

-6.8569

eV/atom

Volume/atom

9.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

68.9979

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.100960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.580

Element Family

Metalloid-Nonmetal

Solute Fraction

0.420

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9407

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8210

J/mol·K

Ω Parameter

0.9678

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.189%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0345

smaller = more stable mixing

VEC

4.478

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.293

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8563

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.513

Family

O-rich Multi-Component

Matrix Element

O · 0.580

Related Tasks

Related computation task IDs (1)

aaaedouo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673697

Reference Citation

The crystal structure and related material properties of Li9Mn20O40 were obtained from the Materials Project database (MP-ID: mp-673697, 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_Li9Mn20O40
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.01319040
_cell_length_b   10.01319040
_cell_length_c   10.01319040
_cell_angle_alpha   99.60891048
_cell_angle_beta   99.60891048
_cell_angle_gamma   131.77105887
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn20O40
_chemical_formula_sum   'Li9 Mn20 O40'
_cell_volume   683.42354880
_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  0.40108600  0.79888200  0.19970700  1.0
  Li  Li1  1  0.79862100  0.59891400  0.39779600  1.0
  Li  Li2  1  0.20111800  0.40082500  0.60220400  1.0
  Li  Li3  1  0.95144100  0.65123600  0.09656200  1.0
  Li  Li4  1  0.59917500  0.20137900  0.80029300  1.0
  Li  Li5  1  0.34876400  0.44532600  0.30020400  1.0
  Li  Li6  1  0.75000000  0.25000000  0.50000000  1.0
  Li  Li7  1  0.14512100  0.04855900  0.69979600  1.0
  Li  Li8  1  0.55467400  0.85487900  0.90343800  1.0
  Mn  Mn9  1  0.47248700  0.32218200  0.04839000  1.0
  Mn  Mn10  1  0.67781800  0.72620800  0.15030500  1.0
  Mn  Mn11  1  0.87559500  0.12260700  0.24711400  1.0
  Mn  Mn12  1  0.67542800  0.22452500  0.14778900  1.0
  Mn  Mn13  1  0.97501800  0.32281200  0.04694600  1.0
  Mn  Mn14  1  0.07396400  0.52269800  0.34754100  1.0
  Mn  Mn15  1  0.27357700  0.92603600  0.44873400  1.0
  Mn  Mn16  1  0.07192800  0.02498200  0.34779400  1.0
  Mn  Mn17  1  0.37151900  0.12440500  0.24701200  1.0
  Mn  Mn18  1  0.47236100  0.32457200  0.54909700  1.0
  Mn  Mn19  1  0.67718800  0.72413400  0.65220600  1.0
  Mn  Mn20  1  0.77547500  0.92326400  0.45090300  1.0
  Mn  Mn21  1  0.47730200  0.82484300  0.55126600  1.0
  Mn  Mn22  1  0.87739300  0.12450700  0.75298800  1.0
  Mn  Mn23  1  0.07673600  0.52763900  0.85221100  1.0
  Mn  Mn24  1  0.17515700  0.72642300  0.65245900  1.0
  Mn  Mn25  1  0.87549300  0.62848100  0.75288600  1.0
  Mn  Mn26  1  0.27586600  0.92807200  0.95305400  1.0
  Mn  Mn27  1  0.27379200  0.42409700  0.95161000  1.0
  Mn  Mn28  1  0.57590300  0.52751300  0.84969500  1.0
  O  O29  1  0.42909900  0.99230600  0.14233300  1.0
  O  O30  1  0.25232500  0.08245000  0.05443400  1.0
  O  O31  1  0.60694300  0.35036700  0.23259600  1.0
  O  O32  1  0.43272000  0.47677200  0.13308500  1.0
  O  O33  1  0.82732500  0.79222400  0.34273900  1.0
  O  O34  1  0.64963300  0.88222900  0.25657700  1.0
  O  O35  1  0.91755000  0.97198400  0.16987600  1.0
  O  O36  1  0.00769400  0.15002700  0.43679300  1.0
  O  O37  1  0.74358700  0.09805200  0.06378700  1.0
  O  O38  1  0.83272400  0.27648800  0.33184500  1.0
  O  O39  1  0.10072900  0.36554000  0.24213300  1.0
  O  O40  1  0.92203500  0.45573900  0.15325700  1.0
  O  O41  1  0.22693700  0.59021200  0.54182300  1.0
  O  O42  1  0.04838900  0.68511400  0.45817700  1.0
  O  O43  1  0.31488600  0.77306300  0.36327500  1.0
  O  O44  1  0.40978800  0.95161100  0.63672500  1.0
  O  O45  1  0.14140400  0.89927100  0.26481200  1.0
  O  O46  1  0.23122200  0.07796500  0.53370400  1.0
  O  O47  1  0.49912100  0.16727600  0.44376400  1.0
  O  O48  1  0.32020100  0.25641300  0.35446500  1.0
  O  O49  1  0.62565200  0.39305700  0.74342300  1.0
  O  O50  1  0.44948500  0.48458600  0.65726100  1.0
  O  O51  1  0.71323400  0.57090100  0.56320700  1.0
  O  O52  1  0.80210800  0.74767500  0.83012400  1.0
  O  O53  1  0.54426100  0.69751800  0.46629600  1.0
  O  O54  1  0.63446000  0.87659200  0.73518800  1.0
  O  O55  1  0.90194800  0.96573600  0.64553500  1.0
  O  O56  1  0.72351200  0.05535700  0.55623600  1.0
  O  O57  1  0.02801600  0.19789200  0.94556600  1.0
  O  O58  1  0.11777100  0.37434800  0.76740400  1.0
  O  O59  1  0.84997300  0.28676600  0.85766700  1.0
  O  O60  1  0.20777600  0.55051500  0.03510100  1.0
  O  O61  1  0.94464300  0.50087900  0.66815500  1.0
  O  O62  1  0.03426400  0.67979900  0.93621300  1.0
  O  O63  1  0.30248200  0.76877800  0.84674300  1.0
  O  O64  1  0.12340800  0.85859600  0.75786700  1.0
  O  O65  1  0.51541400  0.17267500  0.96489900  1.0
  O  O66  1  0.34368700  0.29963500  0.86691500  1.0
  O  O67  1  0.70036500  0.56728000  0.04405200  1.0
  O  O68  1  0.52322800  0.65631300  0.95594800  1.0

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