Li4Mn3Cu2Sb3O16

High-Entropy Materials HEA

MP-ID: mp-775072 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Mn3Cu2Sb3O16

MP-ID

mp-775072

Elements

Sites

Density

4.8607

g/cm³

Volume

321.45

Å³

Cell a

6.0797

Cell b

6.1099

Cell c

9.9124

α Angle

90.83

β Angle

90.64

γ Angle

119.16

Space Group

Point Group

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
8.92	9.9092	4.4	(0,0,1)
16.62	5.3343	2.4	(0,1,0)
16.70	5.3082	14.3	(1,0,0)
16.87	5.2556	1.5	(1,-1,0)
17.90	4.9546	100.0	(0,0,2)
18.71	4.7424	10.1	(0,1,-1)
18.80	4.7203	7.5	(1,0,-1)
19.07	4.6529	18.8	(0,1,1)
19.10	4.6465	17.0	(1,-1,1)
19.13	4.6394	9.9	(1,-1,-1)
19.13	4.6391	30.7	(1,0,1)
24.24	3.6723	3.5	(0,1,-2)
24.32	3.6603	14.5	(1,0,-2)
24.67	3.6085	6.5	(1,-1,2)
24.72	3.6018	3.3	(1,-1,-2)
24.80	3.5897	6.6	(0,1,2)
24.84	3.5849	9.3	(1,0,2)
26.99	3.3031	1.9	(0,0,3)
30.51	2.9304	5.5	(1,-2,1)
30.76	2.9071	5.8	(1,-2,-1)
31.53	2.8374	8.7	(0,1,-3)
31.60	2.8310	7.6	(1,0,-3)
31.98	2.7989	5.0	(1,-1,3)
32.03	2.7943	9.1	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.84590

eV/atom

Energy/atom

-6.66285

eV/atom

Energy above Hull

0.1014

eV/atom

Uncorrected Energy

-6.0916

eV/atom

Volume/atom

11.48

Å³

c/a Ratio

1.6304

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0444

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.9010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.675%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9813

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjom aaadywzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775072

Reference Citation

The crystal structure and related material properties of Li4Mn3Cu2Sb3O16 were obtained from the Materials Project database (MP-ID: mp-775072, 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_Li4Mn3Cu2Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07972200
_cell_length_b   6.10985769
_cell_length_c   9.91240000
_cell_angle_alpha   90.83033167
_cell_angle_beta   90.63804462
_cell_angle_gamma   119.15625308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cu2Sb3O16
_chemical_formula_sum   'Li4 Mn3 Cu2 Sb3 O16'
_cell_volume   321.45068161
_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  0.31894900  0.65536100  0.12429100  1.0
  Li  Li1  1  0.98332000  0.99876200  0.00527500  1.0
  Li  Li2  1  0.99877000  0.00020500  0.49420100  1.0
  Li  Li3  1  0.65166100  0.32166000  0.60608600  1.0
  Mn  Mn4  1  0.66651500  0.83456500  0.78238500  1.0
  Mn  Mn5  1  0.83064900  0.16583100  0.28619600  1.0
  Mn  Mn6  1  0.83149500  0.66278100  0.28292200  1.0
  Cu  Cu7  1  0.35812100  0.67922400  0.47869300  1.0
  Cu  Cu8  1  0.68615700  0.34179500  0.01676200  1.0
  Sb  Sb9  1  0.17160000  0.34146900  0.78557200  1.0
  Sb  Sb10  1  0.17086400  0.83225900  0.78554700  1.0
  Sb  Sb11  1  0.34197500  0.16859200  0.28362000  1.0
  O  O12  1  0.16247700  0.31865100  0.39534200  1.0
  O  O13  1  0.01816000  0.51000600  0.67371400  1.0
  O  O14  1  0.31061100  0.65721400  0.90524300  1.0
  O  O15  1  0.02644100  0.01432100  0.67630700  1.0
  O  O16  1  0.00691300  0.02327500  0.18419200  1.0
  O  O17  1  0.16216000  0.84825300  0.39062400  1.0
  O  O18  1  0.47867100  0.51212400  0.67656800  1.0
  O  O19  1  0.47729200  0.96294500  0.67639100  1.0
  O  O20  1  0.31671700  0.16014800  0.90085800  1.0
  O  O21  1  0.69630000  0.85034600  0.38834300  1.0
  O  O22  1  0.51053300  0.02231800  0.17029700  1.0
  O  O23  1  0.51077500  0.47684500  0.17101400  1.0
  O  O24  1  0.65967300  0.30840200  0.39947100  1.0
  O  O25  1  0.85198000  0.16216400  0.89006700  1.0
  O  O26  1  0.94726100  0.46756600  0.17192900  1.0
  O  O27  1  0.85395800  0.70261900  0.89024700  1.0

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