Li4Mn3Cr2Cu3O16

高熵材料 HEA

MP-ID: mp-867667 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Cr2Cu3O16

MP-ID

mp-867667

Elements

Sites

Density

4.4119

g/cm³

Volume

279.72

Å³

Cell a

5.8733

Cell b

5.8048

Cell c

9.4374

α Angle

90.02

β Angle

88.64

γ Angle

119.58

Space Group

Point Group

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
18.81	4.7170	100.0	(0,0,2)
19.54	4.5423	22.8	(1,0,1)
19.84	4.4752	22.8	(0,1,1)
19.84	4.4744	22.8	(1,-1,1)
20.00	4.4405	23.8	(1,0,-1)
20.06	4.4269	23.1	(0,1,-1)
20.07	4.4237	23.1	(1,-1,-1)
25.36	3.5126	9.2	(1,0,2)
25.68	3.4694	7.4	(1,-1,2)
25.68	3.4692	7.3	(0,1,2)
26.02	3.4242	6.5	(0,1,-2)
26.04	3.4222	6.6	(1,-1,-2)
26.06	3.4190	7.3	(1,0,-2)
33.05	2.7106	10.6	(1,0,3)
33.37	2.6853	8.8	(1,-1,3)
33.37	2.6849	8.8	(0,1,3)
33.78	2.6536	8.4	(0,1,-3)
33.79	2.6524	8.4	(1,-1,-3)
33.88	2.6458	7.5	(1,0,-3)
35.15	2.5531	7.5	(2,0,0)
35.57	2.5240	7.5	(0,2,0)
35.59	2.5225	7.4	(2,-2,0)
35.63	2.5197	11.7	(1,1,2)
35.64	2.5191	11.7	(2,-1,2)

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Energy Properties

Formation Energy/atom

-1.73624

eV/atom

Energy/atom

-6.94670

eV/atom

Energy above Hull

0.0875

eV/atom

Uncorrected Energy

-6.2326

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

1.6068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.4661

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069590

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

2.3826

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0059

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.472

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdvn aaaefotn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867667

Reference Citation

The crystal structure and related material properties of Li4Mn3Cr2Cu3O16 were obtained from the Materials Project database (MP-ID: mp-867667, 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_Li4Mn3Cr2Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87330735
_cell_length_b   5.80479779
_cell_length_c   9.43740590
_cell_angle_alpha   90.02035305
_cell_angle_beta   88.64004130
_cell_angle_gamma   119.57706483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cr2Cu3O16
_chemical_formula_sum   'Li4 Mn3 Cr2 Cu3 O16'
_cell_volume   279.72340375
_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  0.33482800  0.66771300  0.89548500  1.0
  Li  Li1  1  0.00229800  0.00108300  0.99836800  1.0
  Li  Li2  1  0.00558300  0.00263500  0.49024300  1.0
  Li  Li3  1  0.67282900  0.33621800  0.39670300  1.0
  Mn  Mn4  1  0.65502800  0.82749800  0.21441100  1.0
  Mn  Mn5  1  0.83181400  0.66277900  0.71518100  1.0
  Mn  Mn6  1  0.83189300  0.16944100  0.71509000  1.0
  Cr  Cr7  1  0.33517400  0.66752300  0.48977300  1.0
  Cr  Cr8  1  0.66272700  0.33139800  0.98997700  1.0
  Cu  Cu9  1  0.16804500  0.82856900  0.21330800  1.0
  Cu  Cu10  1  0.16821900  0.33924500  0.21337400  1.0
  Cu  Cu11  1  0.33811100  0.16922500  0.71466500  1.0
  O  O12  1  0.15255500  0.83139100  0.59739800  1.0
  O  O13  1  0.04313800  0.52125900  0.34539100  1.0
  O  O14  1  0.33611900  0.66763400  0.11109800  1.0
  O  O15  1  0.99398200  0.99711500  0.30062400  1.0
  O  O16  1  0.99006400  0.99521800  0.81054600  1.0
  O  O17  1  0.15251400  0.32115200  0.59730300  1.0
  O  O18  1  0.49509200  0.96610100  0.34440200  1.0
  O  O19  1  0.49497500  0.52867300  0.34416500  1.0
  O  O20  1  0.32001000  0.16006800  0.09093900  1.0
  O  O21  1  0.67872200  0.83949000  0.60467300  1.0
  O  O22  1  0.52887300  0.48960700  0.84110700  1.0
  O  O23  1  0.52896900  0.03967200  0.84107300  1.0
  O  O24  1  0.67995900  0.34022000  0.60923500  1.0
  O  O25  1  0.81655400  0.66730500  0.09379500  1.0
  O  O26  1  0.96539500  0.48280400  0.83549300  1.0
  O  O27  1  0.81652500  0.14926400  0.09401900  1.0

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