Li3Mn2(CoO4)2

高熵材料 HEA

MP-ID: mp-778583 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Mn2(CoO4)2

MP-ID

mp-778583

Elements

Sites

Density

4.3689

g/cm³

Volume

143.12

Å³

Cell a

5.7948

Cell b

5.8097

Cell c

5.8543

α Angle

119.54

β Angle

90.96

γ Angle

118.07

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
18.34	4.8370	100.0	(1,0,0)
18.41	4.8180	81.4	(0,0,1)
18.48	4.8014	51.0	(0,1,-1)
18.82	4.7160	40.2	(1,-1,0)
35.08	2.5577	8.3	(1,1,0)
35.35	2.5391	15.1	(0,1,1)
35.46	2.5318	29.7	(0,2,-1)
35.66	2.5175	9.3	(1,1,-2)
35.74	2.5126	8.1	(2,0,-1)
35.85	2.5046	12.3	(1,0,-2)
35.87	2.5038	14.5	(1,-2,0)
36.06	2.4908	9.1	(1,-1,2)
36.16	2.4838	15.1	(2,-1,1)
36.22	2.4804	11.4	(2,-1,-1)
36.38	2.4693	8.5	(1,-2,2)
37.18	2.4185	13.0	(2,0,0)
37.33	2.4090	12.8	(0,0,2)
37.46	2.4007	19.5	(0,2,-2)
38.17	2.3580	15.0	(2,-2,0)
42.87	2.1097	69.5	(0,2,0)
43.59	2.0762	69.2	(2,0,-2)
44.38	2.0413	52.6	(2,-2,2)
46.91	1.9368	7.5	(2,1,-1)
47.09	1.9299	4.7	(1,2,-2)

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Energy Properties

Formation Energy/atom

-1.51434

eV/atom

Energy/atom

-6.70776

eV/atom

Energy above Hull

0.3909

eV/atom

Uncorrected Energy

-5.9006

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

1.0103

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076860

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

1.1945

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9307

J/mol·K

Ω Parameter

0.6307

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.125%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0511

smaller = more stable mixing

VEC

4.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.790

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8616

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkrh aaadxfjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778583

Reference Citation

The crystal structure and related material properties of Li3Mn2(CoO4)2 were obtained from the Materials Project database (MP-ID: mp-778583, 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_Li3Mn2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79480100
_cell_length_b   5.80973247
_cell_length_c   5.85429586
_cell_angle_alpha   119.54427468
_cell_angle_beta   90.96421800
_cell_angle_gamma   118.07145026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn2(CoO4)2
_chemical_formula_sum   'Li3 Mn2 Co2 O8'
_cell_volume   143.12276109
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn3  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.76889900  0.55868100  0.23461000  1.0
  O  O8  1  0.77347600  0.02746600  0.24352900  1.0
  O  O9  1  0.78453400  0.98532700  0.77707800  1.0
  O  O10  1  0.77141800  0.45669500  0.78896000  1.0
  O  O11  1  0.22858200  0.54330500  0.21104000  1.0
  O  O12  1  0.21546600  0.01467300  0.22292200  1.0
  O  O13  1  0.22652400  0.97253400  0.75647100  1.0
  O  O14  1  0.23110100  0.44131900  0.76539000  1.0

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