LiMn3O6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-880027 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiMn3O6

MP-ID

mp-880027

Elements

Sites

Density

4.0395

g/cm³

Volume

440.27

Å³

Cell a

5.9270

Cell b

5.9530

Cell c

13.1383

α Angle

102.95

β Angle

102.14

γ Angle

91.65

Space Group

Point Group

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
15.32	5.7832	100.0	(0,1,0)
18.30	4.8470	66.4	(1,0,1)
18.46	4.8059	64.7	(1,0,-2)
23.21	3.8324	30.0	(0,1,-3)
29.24	3.0539	20.0	(0,1,3)
30.92	2.8916	10.2	(0,2,0)
33.48	2.6767	5.2	(1,-2,1)
33.63	2.6646	9.7	(2,-1,-1)
34.31	2.6140	5.1	(1,2,-2)
34.37	2.6092	10.3	(2,1,-1)
35.61	2.5210	9.9	(1,0,4)
35.87	2.5036	7.6	(1,0,-5)
37.10	2.4235	6.7	(2,0,2)
37.43	2.4030	6.3	(2,0,-4)
37.91	2.3731	3.8	(2,-1,2)
38.12	2.3607	7.5	(1,-2,-2)
38.70	2.3265	7.1	(1,2,1)
38.90	2.3154	3.8	(2,1,-4)
41.91	2.1556	6.1	(1,-2,4)
42.36	2.1338	5.2	(2,-1,-4)
42.58	2.1234	9.8	(0,1,-6)
42.67	2.1188	5.4	(2,1,2)
42.74	2.1155	7.2	(1,2,-5)
43.50	2.0805	44.5	(0,0,6)

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Energy Properties

Formation Energy/atom

-1.05887

eV/atom

Energy/atom

-6.96715

eV/atom

Energy above Hull

0.9390

eV/atom

Uncorrected Energy

-6.0546

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

2.2167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.0115

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.090880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

1.1701

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0079

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.407

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabybvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-880027

Reference Citation

The crystal structure and related material properties of LiMn3O6 were obtained from the Materials Project database (MP-ID: mp-880027, 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_LiMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92704000
_cell_length_b   5.95297649
_cell_length_c   13.13828500
_cell_angle_alpha   102.94548643
_cell_angle_beta   102.14408061
_cell_angle_gamma   91.65173585
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn3O6
_chemical_formula_sum   'Li4 Mn12 O24'
_cell_volume   440.26718539
_cell_formula_units_Z   4
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  0.61466400  0.88426600  0.24555800  1.0
  Li  Li1  1  0.71486400  0.11338600  0.41959300  1.0
  Li  Li2  1  0.37490600  0.12902900  0.75101500  1.0
  Li  Li3  1  0.96909000  0.86894800  0.91899400  1.0
  Mn  Mn4  1  0.49381900  0.00407900  0.00034200  1.0
  Mn  Mn5  1  0.49398900  0.50611800  0.99677600  1.0
  Mn  Mn6  1  0.83803200  0.49683900  0.16351600  1.0
  Mn  Mn7  1  0.33729100  0.48796600  0.16784700  1.0
  Mn  Mn8  1  0.16156400  0.00335100  0.33064400  1.0
  Mn  Mn9  1  0.16188300  0.51081400  0.32860500  1.0
  Mn  Mn10  1  0.49436200  0.50216300  0.50176600  1.0
  Mn  Mn11  1  0.99563800  0.51248400  0.49727100  1.0
  Mn  Mn12  1  0.84377200  0.99767200  0.66807900  1.0
  Mn  Mn13  1  0.84517800  0.49209600  0.67175500  1.0
  Mn  Mn14  1  0.16849900  0.50609800  0.83431900  1.0
  Mn  Mn15  1  0.66641600  0.50082100  0.83412200  1.0
  O  O16  1  0.74066000  0.71536900  0.01058800  1.0
  O  O17  1  0.28759500  0.73109900  0.01118500  1.0
  O  O18  1  0.57581800  0.29220100  0.15450400  1.0
  O  O19  1  0.58931800  0.71593700  0.16174900  1.0
  O  O20  1  0.08359900  0.26487600  0.17522400  1.0
  O  O21  1  0.09712200  0.69395200  0.17139000  1.0
  O  O22  1  0.39648900  0.24335600  0.32032800  1.0
  O  O23  1  0.94119600  0.26396700  0.32181300  1.0
  O  O24  1  0.36808400  0.76839800  0.32670800  1.0
  O  O25  1  0.92415800  0.76003000  0.34428200  1.0
  O  O26  1  0.23099600  0.31692400  0.48686800  1.0
  O  O27  1  0.23639000  0.74848400  0.48496900  1.0
  O  O28  1  0.75724900  0.26324900  0.51105400  1.0
  O  O29  1  0.75715300  0.70094900  0.51455600  1.0
  O  O30  1  0.05679400  0.27255400  0.65519200  1.0
  O  O31  1  0.63378100  0.23527000  0.67334700  1.0
  O  O32  1  0.63611300  0.72658100  0.67901000  1.0
  O  O33  1  0.06085000  0.73928000  0.67640700  1.0
  O  O34  1  0.93157700  0.28523300  0.82526900  1.0
  O  O35  1  0.92908100  0.74681600  0.82218400  1.0
  O  O36  1  0.40875300  0.72378400  0.84316200  1.0
  O  O37  1  0.40059200  0.27291500  0.84030800  1.0
  O  O38  1  0.25450100  0.30035200  0.98570700  1.0
  O  O39  1  0.69764900  0.27580000  0.98812500  1.0

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