Li9Mn3(WO4)7

High-Entropy Materials HEA

MP-ID: mp-777686 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li9Mn3(WO4)7

MP-ID

mp-777686

Elements

Sites

Density

5.1388

g/cm³

Volume

634.05

Å³

Cell a

8.5910

Cell b

8.5910

Cell c

8.5910

α Angle

89.96

β Angle

89.96

γ Angle

89.96

Space Group

R3m

Point Group

Crystal System

Trigonal

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
10.30	8.5910	100.0	(1,0,0)
14.58	6.0769	1.5	(1,1,0)
17.87	4.9636	60.7	(1,1,1)
17.89	4.9588	88.4	(1,1,-1)
20.68	4.2955	28.2	(2,0,0)
23.14	3.8431	20.8	(2,1,0)
23.16	3.8409	10.1	(2,0,-1)
25.38	3.5094	23.0	(2,1,1)
25.40	3.5068	34.9	(2,1,-1)
25.40	3.5060	35.4	(2,-1,-1)
29.40	3.0385	10.8	(2,2,0)
29.42	3.0363	10.1	(2,-2,0)
29.42	3.0363	20.2	(2,0,-2)
31.21	2.8655	18.1	(2,2,1)
31.23	2.8637	68.0	(2,2,-1)
31.24	2.8627	34.8	(2,1,-2)
32.96	2.7173	14.1	(3,0,1)
32.96	2.7173	7.0	(3,1,0)
32.98	2.7161	27.2	(3,0,-1)
34.61	2.5915	6.0	(3,1,1)
34.63	2.5901	12.2	(3,1,-1)
34.64	2.5894	3.9	(3,-1,-1)
36.19	2.4818	5.4	(2,2,2)
36.23	2.4794	16.5	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.22310

eV/atom

Energy/atom

-8.05110

eV/atom

Energy above Hull

0.0715

eV/atom

Uncorrected Energy

-6.8744

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.596

Element Family

Metalloid-Nonmetal

Solute Fraction

0.404

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0843

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0150

J/mol·K

Ω Parameter

1.9392

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.072%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9971

smaller = more stable mixing

VEC

3.915

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.565

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabulfr aaadrygw aaaedpcy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777686

Reference Citation

The crystal structure and related material properties of Li9Mn3(WO4)7 were obtained from the Materials Project database (MP-ID: mp-777686, 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_Li9Mn3(WO4)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59095056
_cell_length_b   8.59095056
_cell_length_c   8.59095050
_cell_angle_alpha   89.95853206
_cell_angle_beta   89.95853206
_cell_angle_gamma   89.95853763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Mn3(WO4)7
_chemical_formula_sum   'Li9 Mn3 W7 O28'
_cell_volume   634.04971973
_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  0.90387800  0.35977200  0.64362100  1.0
  Li  Li1  1  0.90387800  0.64362100  0.35977200  1.0
  Li  Li2  1  0.64362100  0.35977200  0.90387800  1.0
  Li  Li3  1  0.64362100  0.90387800  0.35977200  1.0
  Li  Li4  1  0.35407400  0.09314500  0.35407400  1.0
  Li  Li5  1  0.35407400  0.35407400  0.09314500  1.0
  Li  Li6  1  0.35977200  0.64362100  0.90387800  1.0
  Li  Li7  1  0.35977200  0.90387800  0.64362100  1.0
  Li  Li8  1  0.09314500  0.35407400  0.35407400  1.0
  Mn  Mn9  1  0.64045600  0.09463700  0.64045600  1.0
  Mn  Mn10  1  0.64045600  0.64045600  0.09463700  1.0
  Mn  Mn11  1  0.09463700  0.64045600  0.64045600  1.0
  W  W12  1  0.64114300  0.35852100  0.35852100  1.0
  W  W13  1  0.64196100  0.64196100  0.64196100  1.0
  W  W14  1  0.35852100  0.35852100  0.64114300  1.0
  W  W15  1  0.35852100  0.64114300  0.35852100  1.0
  W  W16  1  0.00328900  0.00328900  0.49656800  1.0
  W  W17  1  0.00328900  0.49656800  0.00328900  1.0
  W  W18  1  0.49656800  0.00328900  0.00328900  1.0
  O  O19  1  0.84980900  0.38235200  0.38235200  1.0
  O  O20  1  0.85843300  0.61202600  0.61202600  1.0
  O  O21  1  0.88117700  0.12764000  0.61947600  1.0
  O  O22  1  0.88117700  0.61947600  0.12764000  1.0
  O  O23  1  0.87988200  0.37967100  0.87988200  1.0
  O  O24  1  0.87988200  0.87988200  0.37967100  1.0
  O  O25  1  0.61947600  0.12764000  0.88117700  1.0
  O  O26  1  0.61947600  0.88117700  0.12764000  1.0
  O  O27  1  0.60822300  0.38561500  0.60822300  1.0
  O  O28  1  0.60822300  0.60822300  0.38561500  1.0
  O  O29  1  0.61534500  0.14675600  0.38523100  1.0
  O  O30  1  0.61534500  0.38523100  0.14675600  1.0
  O  O31  1  0.61202600  0.61202600  0.85843300  1.0
  O  O32  1  0.61202600  0.85843300  0.61202600  1.0
  O  O33  1  0.38523100  0.14675600  0.61534500  1.0
  O  O34  1  0.38523100  0.61534500  0.14675600  1.0
  O  O35  1  0.38235200  0.38235200  0.84980900  1.0
  O  O36  1  0.38235200  0.84980900  0.38235200  1.0
  O  O37  1  0.39245900  0.39245900  0.39245900  1.0
  O  O38  1  0.38561500  0.60822300  0.60822300  1.0
  O  O39  1  0.37533900  0.12389200  0.12389200  1.0
  O  O40  1  0.37967100  0.87988200  0.87988200  1.0
  O  O41  1  0.12389200  0.12389200  0.37533900  1.0
  O  O42  1  0.12389200  0.37533900  0.12389200  1.0
  O  O43  1  0.12764000  0.61947600  0.88117700  1.0
  O  O44  1  0.12764000  0.88117700  0.61947600  1.0
  O  O45  1  0.14675600  0.38523100  0.61534500  1.0
  O  O46  1  0.14675600  0.61534500  0.38523100  1.0

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