Li3Mn5(CuO6)2

高熵材料 HEA

MP-ID: mp-849464 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li3Mn5(CuO6)2

MP-ID

mp-849464

Elements

Sites

Density

4.4656

g/cm³

Volume

228.54

Å³

Cell a

5.1757

Cell b

5.1757

Cell c

9.7542

α Angle

85.78

β Angle

94.22

γ Angle

62.09

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
9.16	9.6543	12.6	(0,0,0,1)
18.38	4.8271	62.1	(0,0,0,2)
19.56	4.5392	4.5	(0,1,-1,0)
19.56	4.5392	4.5	(1,0,-1,0)
20.02	4.4344	33.7	(1,1,-2,0)
20.58	4.3167	16.5	(1,0,-1,-1)
22.06	4.0296	5.2	(1,1,-2,1)
22.65	3.9265	52.2	(1,0,-1,1)
25.23	3.5299	3.6	(1,0,-1,-2)
27.31	3.2656	3.5	(1,1,-2,-2)
27.31	3.2656	3.5	(1,1,-2,2)
27.72	3.2181	2.3	(0,0,0,3)
28.60	3.1212	3.8	(1,0,-1,2)
32.06	2.7918	17.1	(1,0,-1,-3)
33.93	2.6418	10.1	(1,-1,0,0)
34.77	2.5799	1.0	(1,2,-3,0)
34.77	2.5799	1.0	(2,1,-3,0)
35.38	2.5369	14.8	(2,1,-3,-1)
36.36	2.4708	14.0	(1,-1,0,-2)
36.68	2.4502	27.6	(2,1,-3,1)
37.25	2.4136	13.5	(0,0,0,4)
38.40	2.3443	2.6	(2,1,-3,-2)
40.10	2.2484	1.0	(1,0,-1,-4)
40.69	2.2172	3.5	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-1.79894

eV/atom

Energy/atom

-7.21307

eV/atom

Energy above Hull

0.0831

eV/atom

Uncorrected Energy

-6.4593

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

1.8846

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.078760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1570

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6196

J/mol·K

Ω Parameter

1.5465

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0167

smaller = more stable mixing

VEC

4.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.486

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8346

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzntb aaaefyor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849464

Reference Citation

The crystal structure and related material properties of Li3Mn5(CuO6)2 were obtained from the Materials Project database (MP-ID: mp-849464, 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_Li3Mn5(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17573955
_cell_length_b   5.17574029
_cell_length_c   9.75420782
_cell_angle_alpha   85.77704517
_cell_angle_beta   94.22295887
_cell_angle_gamma   62.08941745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn5(CuO6)2
_chemical_formula_sum   'Li3 Mn5 Cu2 O12'
_cell_volume   228.53796166
_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  0.32346500  0.86047900  0.98634000  1.0
  Li  Li1  1  0.86047900  0.32346500  0.51366000  1.0
  Li  Li2  1  0.91846400  0.91846400  0.75000000  1.0
  Mn  Mn3  1  0.07526100  0.07526100  0.25000000  1.0
  Mn  Mn4  1  0.41045600  0.41045600  0.25000000  1.0
  Mn  Mn5  1  0.58251000  0.58251000  0.75000000  1.0
  Mn  Mn6  1  0.50370100  0.99783500  0.50705400  1.0
  Mn  Mn7  1  0.99783500  0.50370100  0.99294600  1.0
  Cu  Cu8  1  0.26402600  0.26402600  0.75000000  1.0
  Cu  Cu9  1  0.74916100  0.74916100  0.25000000  1.0
  O  O10  1  0.16778000  0.31397800  0.38254800  1.0
  O  O11  1  0.06889700  0.74320800  0.13857100  1.0
  O  O12  1  0.31397800  0.16778000  0.11745200  1.0
  O  O13  1  0.28728200  0.55346000  0.85697400  1.0
  O  O14  1  0.25570700  0.96281900  0.64469600  1.0
  O  O15  1  0.55346000  0.28728200  0.64302600  1.0
  O  O16  1  0.43198100  0.73732800  0.34968000  1.0
  O  O17  1  0.74320800  0.06889700  0.36142900  1.0
  O  O18  1  0.73732800  0.43198100  0.15032000  1.0
  O  O19  1  0.65673200  0.80945000  0.88221700  1.0
  O  O20  1  0.96281900  0.25570700  0.85530400  1.0
  O  O21  1  0.80945000  0.65673200  0.61778300  1.0

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