Li4Fe3Cu3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-764385 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Cu3(SbO8)2

MP-ID

mp-764385

Elements

Sites

Density

4.8864

g/cm³

Volume

300.90

Å³

Cell a

5.9799

Cell b

5.9608

Cell c

9.7372

α Angle

90.00

β Angle

89.60

γ Angle

119.89

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
17.10	5.1843	12.9	(1,0,0)
17.16	5.1679	7.1	(0,1,0)
17.16	5.1675	7.2	(1,-1,0)
18.22	4.8685	62.8	(0,0,2)
19.33	4.5913	85.8	(1,0,1)
19.41	4.5724	94.3	(0,1,1)
19.42	4.5720	94.2	(1,-1,1)
19.46	4.5610	100.0	(1,0,-1)
19.48	4.5572	97.9	(0,1,-1)
19.48	4.5571	97.8	(1,-1,-1)
24.99	3.5631	35.8	(1,0,2)
25.08	3.5508	31.2	(0,1,2)
25.08	3.5505	31.3	(1,-1,2)
25.18	3.5366	29.6	(1,-1,-2)
25.18	3.5366	29.5	(0,1,-2)
25.19	3.5349	32.1	(1,0,-2)
29.88	2.9901	11.2	(1,1,0)
29.88	2.9898	11.2	(2,-1,0)
29.98	2.9804	11.2	(1,-2,0)
32.43	2.7609	40.7	(1,0,3)
32.52	2.7535	38.5	(0,1,3)
32.52	2.7534	38.4	(1,-1,3)
32.64	2.7436	36.2	(1,-1,-3)
32.64	2.7436	36.2	(0,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.66898

eV/atom

Energy/atom

-6.41073

eV/atom

Energy above Hull

0.0353

eV/atom

Uncorrected Energy

-5.7764

eV/atom

Volume/atom

10.75

Å³

c/a Ratio

1.6283

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.8158

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059210

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

2.5589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.215%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9555

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.056

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdce aaadyvlc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764385

Reference Citation

The crystal structure and related material properties of Li4Fe3Cu3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-764385, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Fe3Cu3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97985194
_cell_length_b   5.96076888
_cell_length_c   9.73722480
_cell_angle_alpha   89.99738542
_cell_angle_beta   89.60490486
_cell_angle_gamma   119.88977284
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Cu3(SbO8)2
_chemical_formula_sum   'Li4 Fe3 Cu3 Sb2 O16'
_cell_volume   300.90265820
_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  0.32115100  0.66049900  0.90599100  1.0
  Li  Li1  1  0.99925400  0.99941500  0.99048600  1.0
  Li  Li2  1  0.00944100  0.00485100  0.48746100  1.0
  Li  Li3  1  0.67199200  0.33603600  0.40384000  1.0
  Fe  Fe4  1  0.66051600  0.83027400  0.21330700  1.0
  Fe  Fe5  1  0.83009500  0.66053800  0.71382800  1.0
  Fe  Fe6  1  0.83019900  0.16973700  0.71378000  1.0
  Cu  Cu7  1  0.17355700  0.83274700  0.21331900  1.0
  Cu  Cu8  1  0.17355400  0.34092100  0.21335100  1.0
  Cu  Cu9  1  0.34193300  0.17095700  0.71216900  1.0
  Sb  Sb10  1  0.33859000  0.66938800  0.48650900  1.0
  Sb  Sb11  1  0.66051400  0.33020500  0.98694000  1.0
  O  O12  1  0.16223500  0.82943400  0.59287700  1.0
  O  O13  1  0.04215500  0.52134200  0.34465000  1.0
  O  O14  1  0.32660600  0.66338900  0.11327300  1.0
  O  O15  1  0.00836800  0.00405900  0.29765600  1.0
  O  O16  1  0.00750700  0.00375200  0.80139100  1.0
  O  O17  1  0.16218600  0.33298600  0.59283800  1.0
  O  O18  1  0.49536800  0.97053900  0.34958900  1.0
  O  O19  1  0.49478500  0.52439200  0.34937900  1.0
  O  O20  1  0.32260000  0.16117600  0.09309000  1.0
  O  O21  1  0.66824900  0.83411700  0.59648700  1.0
  O  O22  1  0.51557700  0.48439800  0.84669900  1.0
  O  O23  1  0.51581900  0.03110800  0.84676400  1.0
  O  O24  1  0.66558800  0.33290400  0.60854200  1.0
  O  O25  1  0.82073000  0.66338900  0.09311400  1.0
  O  O26  1  0.96021600  0.48011000  0.84727300  1.0
  O  O27  1  0.82121300  0.15763700  0.09323600  1.0

Get direct link