Li9Mn7O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1100504 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li9Mn7O16

MP-ID

mp-1100504

Elements

Sites

Density

3.8759

g/cm³

Volume

301.19

Å³

Cell a

3.0333

Cell b

5.1103

Cell c

19.5933

α Angle

93.14

β Angle

84.35

γ Angle

93.87

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
4.54	19.4750	29.8	(0,0,1)
9.08	9.7375	7.0	(0,0,2)
13.64	6.4917	3.0	(0,0,3)
17.41	5.0926	2.7	(0,1,0)
17.79	4.9865	2.3	(0,1,-1)
18.22	4.8695	2.5	(0,1,1)
18.22	4.8688	100.0	(0,0,4)
19.27	4.6054	1.6	(0,1,-2)
20.06	4.4254	2.0	(0,1,2)
21.65	4.1047	1.1	(0,1,-3)
22.71	3.9156	1.6	(0,1,3)
25.92	3.4369	1.0	(0,1,4)
33.60	2.6670	20.0	(1,-1,0)
36.02	2.4933	11.5	(0,2,-2)
36.26	2.4777	11.6	(1,1,2)
36.60	2.4552	3.6	(1,-1,4)
36.92	2.4347	3.3	(0,2,2)
36.92	2.4344	3.4	(0,0,8)
37.29	2.4115	3.1	(1,1,-2)
40.30	2.2379	37.4	(1,-1,-4)
44.13	2.0523	27.6	(0,2,-6)
44.20	2.0489	27.6	(1,1,6)
46.38	1.9578	5.4	(0,2,6)
46.80	1.9411	5.1	(1,1,-6)

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Energy Properties

Formation Energy/atom

-2.10249

eV/atom

Energy/atom

-7.11754

eV/atom

Energy above Hull

0.0650

eV/atom

Uncorrected Energy

-6.4092

eV/atom

Volume/atom

9.41

Å³

c/a Ratio

6.4594

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.086320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0358

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6117

J/mol·K

Ω Parameter

0.6007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1233

smaller = more stable mixing

VEC

3.813

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.986

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9428

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.467

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaadzezj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100504

Reference Citation

The crystal structure and related material properties of Li9Mn7O16 were obtained from the Materials Project database (MP-ID: mp-1100504, 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_Li9Mn7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03328816
_cell_length_b   5.11026409
_cell_length_c   19.59325133
_cell_angle_alpha   93.14248525
_cell_angle_beta   84.34702010
_cell_angle_gamma   93.86964724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn7O16
_chemical_formula_sum   'Li9 Mn7 O16'
_cell_volume   301.19189350
_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  0.87675300  0.36488300  0.13279200  1.0
  Li  Li1  1  0.13702700  0.61889600  0.36889100  1.0
  Li  Li2  1  0.37541600  0.87446800  0.62458500  1.0
  Li  Li3  1  0.62519100  0.12458100  0.87529400  1.0
  Li  Li4  1  0.36297300  0.88110400  0.13110900  1.0
  Li  Li5  1  0.62324700  0.13511700  0.36720800  1.0
  Li  Li6  1  0.87480900  0.37541900  0.62470600  1.0
  Li  Li7  1  0.12458400  0.62553200  0.87541500  1.0
  Li  Li8  1  0.25000000  0.25000000  0.25000000  1.0
  Mn  Mn9  1  0.99587500  0.00023600  0.00088400  1.0
  Mn  Mn10  1  0.75000000  0.75000000  0.25000000  1.0
  Mn  Mn11  1  0.50412500  0.49976400  0.49911600  1.0
  Mn  Mn12  1  0.75000000  0.75000000  0.75000000  1.0
  Mn  Mn13  1  0.49654600  0.50176100  0.00070600  1.0
  Mn  Mn14  1  0.00345400  0.99823900  0.49929400  1.0
  Mn  Mn15  1  0.25000000  0.25000000  0.75000000  1.0
  O  O16  1  0.41512600  0.19527700  0.05764700  1.0
  O  O17  1  0.68274800  0.46177800  0.30876700  1.0
  O  O18  1  0.91341700  0.69474900  0.55808200  1.0
  O  O19  1  0.16184000  0.94576400  0.80823500  1.0
  O  O20  1  0.92088800  0.69095700  0.05612000  1.0
  O  O21  1  0.22804200  0.91124800  0.30365400  1.0
  O  O22  1  0.41772200  0.19459300  0.55781300  1.0
  O  O23  1  0.66150700  0.44574300  0.80826300  1.0
  O  O24  1  0.27195800  0.58875200  0.19634600  1.0
  O  O25  1  0.57911200  0.80904300  0.44388000  1.0
  O  O26  1  0.83849300  0.05425700  0.69173700  1.0
  O  O27  1  0.08227800  0.30540700  0.94218700  1.0
  O  O28  1  0.81725200  0.03822200  0.19123300  1.0
  O  O29  1  0.08487400  0.30472300  0.44235300  1.0
  O  O30  1  0.33816000  0.55423600  0.69176500  1.0
  O  O31  1  0.58658300  0.80525100  0.94191800  1.0

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