Li2Mn3CuO8

高熵材料 HEA

MP-ID: mp-849420 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li2Mn3CuO8

MP-ID

mp-849420

Elements

Sites

Density

4.2751

g/cm³

Volume

143.81

Å³

Cell a

5.9272

Cell b

5.9272

Cell c

5.9272

α Angle

58.98

β Angle

58.98

γ Angle

58.98

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
18.19	4.8766	100.0	(1,1,1)
18.58	4.7766	14.3	(1,0,0)
18.58	4.7766	7.1	(0,1,0)
21.37	4.1578	51.4	(1,1,0)
30.16	2.9629	53.6	(2,1,1)
30.64	2.9177	2.1	(1,0,-1)
35.45	2.5322	9.7	(1,2,2)
35.45	2.5322	19.4	(2,2,1)
35.87	2.5038	9.2	(0,1,2)
35.87	2.5038	46.2	(2,1,0)
36.07	2.4899	90.5	(1,1,-1)
36.86	2.4383	3.8	(2,2,2)
37.66	2.3883	3.9	(0,0,2)
37.66	2.3883	7.7	(2,0,0)
43.53	2.0789	35.9	(2,0,2)
43.53	2.0789	18.0	(2,2,0)
47.05	1.9313	1.3	(2,2,3)
47.05	1.9313	2.6	(3,2,2)
47.55	1.9124	1.3	(1,1,3)
47.55	1.9124	2.6	(3,1,1)
48.04	1.8940	3.7	(2,0,-1)
48.67	1.8710	7.1	(2,1,3)
48.67	1.8710	7.1	(3,2,1)
49.31	1.8481	2.8	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-1.83231

eV/atom

Energy/atom

-7.18851

eV/atom

Energy above Hull

0.0413

eV/atom

Uncorrected Energy

-6.4385

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.055630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

1.3848

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.292%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0240

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.476

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznku aaadxfig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849420

Reference Citation

The crystal structure and related material properties of Li2Mn3CuO8 were obtained from the Materials Project database (MP-ID: mp-849420, 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_Li2Mn3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92719923
_cell_length_b   5.92719927
_cell_length_c   5.92720034
_cell_angle_alpha   58.97721708
_cell_angle_beta   58.97722525
_cell_angle_gamma   58.97722563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3CuO8
_chemical_formula_sum   'Li2 Mn3 Cu1 O8'
_cell_volume   143.80703033
_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  0.11972000  0.11972000  0.11972000  1.0
  Li  Li1  1  0.49721100  0.49721100  0.49721100  1.0
  Mn  Mn2  1  0.00556400  0.49941900  0.49941900  1.0
  Mn  Mn3  1  0.49941900  0.00556400  0.49941900  1.0
  Mn  Mn4  1  0.49941900  0.49941900  0.00556400  1.0
  Cu  Cu5  1  0.88408400  0.88408400  0.88408400  1.0
  O  O6  1  0.26285700  0.26285700  0.26285700  1.0
  O  O7  1  0.25047400  0.25047400  0.71038400  1.0
  O  O8  1  0.25047400  0.71038400  0.25047400  1.0
  O  O9  1  0.71038400  0.25047400  0.25047400  1.0
  O  O10  1  0.28951100  0.74579200  0.74579200  1.0
  O  O11  1  0.74579200  0.28951100  0.74579200  1.0
  O  O12  1  0.74579200  0.74579200  0.28951100  1.0
  O  O13  1  0.73929900  0.73929900  0.73929900  1.0

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