Li4Mn5(CuO6)2

高熵材料 HEA

MP-ID: mp-849516 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Li4Mn5(CuO6)2

MP-ID

mp-849516

Elements

Sites

Density

4.5246

g/cm³

Volume

456.21

Å³

Cell a

8.8065

Cell b

5.3536

Cell c

9.7585

α Angle

82.57

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

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
9.14	9.6765	12.1	(0,0,1)
18.34	4.8383	53.9	(0,0,2)
19.52	4.5465	8.0	(1,1,0)
20.17	4.4032	30.0	(2,0,0)
20.64	4.3024	16.2	(1,1,1)
22.18	4.0078	5.4	(2,0,1)
22.51	3.9500	49.5	(1,1,-1)
25.35	3.5130	3.9	(1,1,2)
27.39	3.2565	7.3	(2,0,2)
27.66	3.2255	1.8	(0,0,3)
28.39	3.1440	3.7	(1,1,-2)
32.20	2.7800	16.7	(1,1,3)
33.77	2.6543	10.9	(0,2,0)
34.93	2.5689	2.0	(3,1,0)
35.59	2.5224	13.4	(3,1,1)
36.44	2.4654	14.4	(0,2,2)
36.75	2.4453	27.8	(3,1,-1)
37.17	2.4191	13.7	(0,0,4)
38.64	2.3301	2.3	(3,1,2)
40.84	2.2098	57.3	(0,2,-2)
40.99	2.2016	3.7	(4,0,0)
42.00	2.1512	7.6	(2,2,2)
42.64	2.1202	6.1	(2,0,4)
43.65	2.0737	100.0	(3,1,3)

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Energy Properties

Formation Energy/atom

-1.84771

eV/atom

Energy/atom

-7.10943

eV/atom

Energy above Hull

0.0777

eV/atom

Uncorrected Energy

-6.3884

eV/atom

Volume/atom

9.92

Å³

c/a Ratio

1.1081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.5264

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.084450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.522

Element Family

Metalloid-Nonmetal

Solute Fraction

0.478

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1878

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8752

J/mol·K

Ω Parameter

1.2607

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.401%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0437

smaller = more stable mixing

VEC

4.739

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.354

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8568

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzssl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849516

Reference Citation

The crystal structure and related material properties of Li4Mn5(CuO6)2 were obtained from the Materials Project database (MP-ID: mp-849516, 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_Li4Mn5(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80648000
_cell_length_b   5.35359500
_cell_length_c   9.75844796
_cell_angle_alpha   82.57122513
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn5(CuO6)2
_chemical_formula_sum   'Li8 Mn10 Cu4 O24'
_cell_volume   456.21327478
_cell_formula_units_Z   2
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  0.90291500  0.01248600  0.73797600  1.0
  Li  Li1  1  0.91509800  0.47711500  0.26114000  1.0
  Li  Li2  1  0.57882200  0.76026000  0.50629200  1.0
  Li  Li3  1  0.40291500  0.98751400  0.26202400  1.0
  Li  Li4  1  0.59387000  0.49127500  0.26368500  1.0
  Li  Li5  1  0.41509800  0.52288500  0.73886000  1.0
  Li  Li6  1  0.07882200  0.23974000  0.49370800  1.0
  Li  Li7  1  0.09387000  0.50872500  0.73631500  1.0
  Mn  Mn8  1  0.92593300  0.26419000  0.99619100  1.0
  Mn  Mn9  1  0.91596400  0.74269200  0.49765700  1.0
  Mn  Mn10  1  0.75399400  0.99128700  0.25513300  1.0
  Mn  Mn11  1  0.58848800  0.23173100  0.00718600  1.0
  Mn  Mn12  1  0.74481800  0.50778600  0.74485800  1.0
  Mn  Mn13  1  0.41596400  0.25730800  0.50234300  1.0
  Mn  Mn14  1  0.42593300  0.73581000  0.00380900  1.0
  Mn  Mn15  1  0.25399400  0.00871300  0.74486700  1.0
  Mn  Mn16  1  0.24481800  0.49221400  0.25514200  1.0
  Mn  Mn17  1  0.08848800  0.76826900  0.99281400  1.0
  Cu  Cu18  1  0.73800400  0.24394200  0.50690700  1.0
  Cu  Cu19  1  0.75237400  0.75316600  0.99493100  1.0
  Cu  Cu20  1  0.25237400  0.24683400  0.00506900  1.0
  Cu  Cu21  1  0.23800400  0.75605800  0.49309300  1.0
  O  O22  1  0.88922200  0.09560100  0.39680200  1.0
  O  O23  1  0.92349000  0.90545600  0.09305900  1.0
  O  O24  1  0.76592100  0.18485200  0.86996300  1.0
  O  O25  1  0.91866800  0.60472100  0.88479000  1.0
  O  O26  1  0.76230200  0.82376300  0.62889200  1.0
  O  O27  1  0.89783100  0.39773900  0.60853000  1.0
  O  O28  1  0.57592300  0.14106800  0.39077400  1.0
  O  O29  1  0.76221500  0.66438900  0.36364400  1.0
  O  O30  1  0.60065400  0.87818300  0.12966800  1.0
  O  O31  1  0.74361900  0.32122600  0.13917000  1.0
  O  O32  1  0.42349000  0.09454400  0.90694100  1.0
  O  O33  1  0.58428000  0.59857300  0.88827900  1.0
  O  O34  1  0.38922200  0.90439900  0.60319800  1.0
  O  O35  1  0.57860500  0.38392800  0.61076700  1.0
  O  O36  1  0.26230200  0.17623700  0.37110800  1.0
  O  O37  1  0.39783100  0.60226100  0.39147000  1.0
  O  O38  1  0.26592100  0.81514800  0.13003700  1.0
  O  O39  1  0.41866800  0.39527900  0.11521000  1.0
  O  O40  1  0.10065400  0.12181700  0.87033200  1.0
  O  O41  1  0.24361900  0.67877400  0.86083000  1.0
  O  O42  1  0.07592300  0.85893200  0.60922600  1.0
  O  O43  1  0.26221500  0.33561100  0.63635600  1.0
  O  O44  1  0.07860500  0.61607200  0.38923300  1.0
  O  O45  1  0.08428000  0.40142700  0.11172100  1.0

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