Li3Mn4O8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1003769 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Mn4O8

MP-ID

mp-1003769

Elements

Sites

Density

4.1463

g/cm³

Volume

147.61

Å³

Cell a

5.7733

Cell b

5.7733

Cell c

6.8055

α Angle

55.28

β Angle

55.28

γ Angle

59.60

Space Group

C2/m

Point Group

2/m

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
17.27	5.1343	1.7	(0,0,1)
19.42	4.5707	3.3	(1,0,0)
23.54	3.7795	100.0	(1,1,0)
26.20	3.4012	75.9	(1,1,2)
30.93	2.8913	5.0	(1,0,-1)
31.55	2.8360	7.7	(2,1,1)
32.53	2.7529	1.1	(1,0,2)
33.12	2.7050	3.5	(2,1,2)
34.95	2.5671	20.6	(0,0,2)
35.85	2.5047	37.2	(1,-1,1)
36.06	2.4910	7.2	(2,2,2)
36.12	2.4864	35.3	(2,0,1)
37.69	2.3864	3.7	(1,1,-1)
39.04	2.3071	6.7	(2,1,0)
39.43	2.2854	12.4	(2,0,0)
41.16	2.1932	10.8	(2,0,2)
41.22	2.1902	5.1	(1,1,3)
41.94	2.1540	1.8	(2,2,3)
46.97	1.9344	2.2	(1,0,-2)
48.15	1.8898	13.3	(2,2,0)
48.28	1.8852	3.1	(3,2,2)
49.69	1.8348	20.5	(2,0,-1)
50.13	1.8199	2.5	(3,2,3)
50.32	1.8134	29.2	(3,1,1)

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Energy Properties

Formation Energy/atom

-2.05789

eV/atom

Energy/atom

-7.52179

eV/atom

Energy above Hull

0.0644

eV/atom

Uncorrected Energy

-6.7106

eV/atom

Volume/atom

9.84

Å³

c/a Ratio

1.1788

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.101620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

0.7277

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.220%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0821

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.056

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeccbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1003769

Reference Citation

The crystal structure and related material properties of Li3Mn4O8 were obtained from the Materials Project database (MP-ID: mp-1003769, 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_Li3Mn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77325705
_cell_length_b   5.77325705
_cell_length_c   6.80544544
_cell_angle_alpha   55.27987674
_cell_angle_beta   55.27987674
_cell_angle_gamma   59.60463363
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn4O8
_chemical_formula_sum   'Li3 Mn4 O8'
_cell_volume   147.60652665
_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  0.76826700  0.23173300  0.00000000  1.0
  Li  Li1  1  0.23173300  0.76826700  0.00000000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn4  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn5  1  0.70845100  0.70845100  0.53173900  1.0
  Mn  Mn6  1  0.29154900  0.29154900  0.46826100  1.0
  O  O7  1  0.57159600  0.57159600  0.14917600  1.0
  O  O8  1  0.07750100  0.07750100  0.14483700  1.0
  O  O9  1  0.52195100  0.00412100  0.67849000  1.0
  O  O10  1  0.00412100  0.52195100  0.67849000  1.0
  O  O11  1  0.42840400  0.42840400  0.85082400  1.0
  O  O12  1  0.92249900  0.92249900  0.85516300  1.0
  O  O13  1  0.47804900  0.99587900  0.32151000  1.0
  O  O14  1  0.99587900  0.47804900  0.32151000  1.0

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