Li4Fe3Cu2Sb3O16

High-Entropy Materials HEA

MP-ID: mp-765704 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Cu2Sb3O16

MP-ID

mp-765704

Elements

Sites

Density

4.8531

g/cm³

Volume

322.88

Å³

Cell a

6.1203

Cell b

6.1417

Cell c

9.9492

α Angle

90.57

β Angle

90.66

γ Angle

120.28

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
8.89	9.9469	3.4	(0,0,1)
16.67	5.3170	1.7	(1,-1,0)
16.72	5.3030	1.7	(0,1,0)
16.78	5.2843	12.9	(1,0,0)
17.83	4.9735	100.0	(0,0,2)
18.82	4.7153	16.5	(0,1,-1)
18.86	4.7040	29.2	(1,0,-1)
18.92	4.6910	16.7	(1,-1,-1)
18.93	4.6873	9.9	(1,-1,1)
19.11	4.6445	10.1	(0,1,1)
19.17	4.6302	7.1	(1,0,1)
24.31	3.6611	7.5	(0,1,-2)
24.34	3.6567	8.4	(1,0,-2)
24.50	3.6339	7.5	(1,-1,-2)
24.52	3.6304	3.0	(1,-1,2)
24.76	3.5951	3.1	(0,1,2)
24.82	3.5877	13.0	(1,0,2)
26.89	3.3156	2.5	(0,0,3)
30.38	2.9424	5.6	(1,-2,1)
30.55	2.9258	5.2	(1,-2,-1)
31.56	2.8347	4.7	(0,1,-3)
31.58	2.8330	7.2	(1,0,-3)
31.79	2.8146	4.5	(1,-1,-3)
31.82	2.8122	9.1	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.74856

eV/atom

Energy/atom

-6.49136

eV/atom

Energy above Hull

0.1072

eV/atom

Uncorrected Energy

-5.8571

eV/atom

Volume/atom

11.53

Å³

c/a Ratio

1.6256

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052650

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

1.5118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.632%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9517

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzazv aaadyybn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765704

Reference Citation

The crystal structure and related material properties of Li4Fe3Cu2Sb3O16 were obtained from the Materials Project database (MP-ID: mp-765704, 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_Li4Fe3Cu2Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12024657
_cell_length_b   6.14169682
_cell_length_c   9.94921866
_cell_angle_alpha   90.57009558
_cell_angle_beta   90.65732157
_cell_angle_gamma   120.27932293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Cu2Sb3O16
_chemical_formula_sum   'Li4 Fe3 Cu2 Sb3 O16'
_cell_volume   322.88430504
_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  0.32655300  0.66472500  0.87681900  1.0
  Li  Li1  1  0.97435000  0.98043800  0.99154400  1.0
  Li  Li2  1  0.97896300  0.98742900  0.50280600  1.0
  Li  Li3  1  0.65832800  0.33322400  0.39651400  1.0
  Fe  Fe4  1  0.66620400  0.83401600  0.21753700  1.0
  Fe  Fe5  1  0.82939300  0.66181700  0.71568800  1.0
  Fe  Fe6  1  0.83122300  0.16871700  0.71566300  1.0
  Cu  Cu7  1  0.34026900  0.66795000  0.52962700  1.0
  Cu  Cu8  1  0.69679900  0.34926800  0.97863900  1.0
  Sb  Sb9  1  0.17458500  0.83380100  0.21445300  1.0
  Sb  Sb10  1  0.17387600  0.33975200  0.21381900  1.0
  Sb  Sb11  1  0.34007900  0.17104200  0.71678500  1.0
  O  O12  1  0.15946800  0.84663200  0.60350100  1.0
  O  O13  1  0.03134200  0.51658300  0.32764300  1.0
  O  O14  1  0.32774100  0.66264600  0.10013400  1.0
  O  O15  1  0.01285800  0.00637200  0.32008700  1.0
  O  O16  1  0.00707900  0.00424500  0.81342300  1.0
  O  O17  1  0.15722900  0.31020000  0.60412000  1.0
  O  O18  1  0.49067300  0.98115900  0.32094100  1.0
  O  O19  1  0.48740900  0.51435700  0.32298600  1.0
  O  O20  1  0.30918700  0.15311000  0.10092100  1.0
  O  O21  1  0.67820400  0.83990400  0.60740500  1.0
  O  O22  1  0.51178700  0.48441500  0.83233100  1.0
  O  O23  1  0.51496700  0.03637600  0.83539700  1.0
  O  O24  1  0.65758900  0.32811000  0.60345500  1.0
  O  O25  1  0.85136200  0.68614100  0.10540100  1.0
  O  O26  1  0.95888700  0.48126300  0.83501800  1.0
  O  O27  1  0.85359600  0.15660800  0.10518300  1.0

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