Li4Nb2Fe3Cu3O16

High-Entropy Materials HEA

MP-ID: mp-757923 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Nb2Fe3Cu3O16

MP-ID

mp-757923

Elements

Sites

Density

4.5604

g/cm³

Volume

301.40

Å³

Cell a

5.9186

Cell b

5.9736

Cell c

9.7847

α Angle

92.28

β Angle

89.52

γ Angle

119.31

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
17.04	5.2047	7.2	(0,1,0)
17.18	5.1606	3.0	(1,0,0)
18.15	4.8881	100.0	(0,0,2)
18.99	4.6743	53.8	(0,1,-1)
19.32	4.5947	67.8	(1,-1,1)
19.35	4.5880	66.2	(1,0,-1)
19.55	4.5400	71.6	(1,0,1)
19.65	4.5180	72.0	(0,1,1)
19.77	4.4911	70.7	(1,-1,-1)
24.47	3.6382	32.8	(0,1,-2)
24.81	3.5886	16.1	(1,-1,2)
24.93	3.5716	23.2	(1,0,-2)
25.25	3.5265	22.3	(1,0,2)
25.51	3.4924	24.0	(0,1,2)
25.52	3.4906	17.6	(1,-1,-2)
29.75	3.0026	4.1	(1,1,0)
29.94	2.9840	4.7	(1,-2,0)
30.20	2.9591	4.3	(2,-1,0)
31.51	2.8391	1.7	(2,-1,1)
31.80	2.8144	38.2	(0,1,-3)
32.13	2.7857	36.5	(1,-1,3)
32.30	2.7713	28.6	(1,0,-3)
32.69	2.7397	27.4	(1,0,3)
32.97	2.7167	24.9	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.93264

eV/atom

Energy/atom

-7.10097

eV/atom

Energy above Hull

0.0507

eV/atom

Uncorrected Energy

-6.4667

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

1.6532

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.9742

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062950

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

50.9955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.283%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9824

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.130

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywhd aaadyxsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757923

Reference Citation

The crystal structure and related material properties of Li4Nb2Fe3Cu3O16 were obtained from the Materials Project database (MP-ID: mp-757923, 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_Li4Nb2Fe3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91860400
_cell_length_b   5.97362065
_cell_length_c   9.78473646
_cell_angle_alpha   92.28326632
_cell_angle_beta   89.51809368
_cell_angle_gamma   119.30764296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2Fe3Cu3O16
_chemical_formula_sum   'Li4 Nb2 Fe3 Cu3 O16'
_cell_volume   301.40080168
_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  0.34316700  0.68472200  0.90288200  1.0
  Li  Li1  1  0.99648900  0.99060000  0.99083500  1.0
  Li  Li2  1  0.99198500  0.98013800  0.48829100  1.0
  Li  Li3  1  0.66965300  0.33058900  0.40394200  1.0
  Nb  Nb4  1  0.33162400  0.64115100  0.49645000  1.0
  Nb  Nb5  1  0.66266300  0.33623100  0.99383600  1.0
  Fe  Fe6  1  0.16967100  0.34126800  0.21581800  1.0
  Fe  Fe7  1  0.83011500  0.17079300  0.71802500  1.0
  Fe  Fe8  1  0.33877600  0.16516900  0.71516700  1.0
  Cu  Cu9  1  0.66065900  0.82699700  0.21190900  1.0
  Cu  Cu10  1  0.17135300  0.83121000  0.21726900  1.0
  Cu  Cu11  1  0.83045500  0.65684200  0.71497900  1.0
  O  O12  1  0.66371300  0.83593200  0.58945800  1.0
  O  O13  1  0.49543600  0.95137000  0.33502900  1.0
  O  O14  1  0.34963600  0.67156000  0.11452500  1.0
  O  O15  1  0.98086800  0.99844500  0.29999000  1.0
  O  O16  1  0.99867600  0.00042800  0.80534800  1.0
  O  O17  1  0.17057600  0.83488200  0.58812000  1.0
  O  O18  1  0.44491400  0.46816200  0.35832000  1.0
  O  O19  1  0.03715700  0.53140800  0.34169800  1.0
  O  O20  1  0.82213300  0.68073800  0.09688300  1.0
  O  O21  1  0.15983000  0.33053600  0.59875800  1.0
  O  O22  1  0.96609500  0.49478200  0.84419400  1.0
  O  O23  1  0.52205900  0.48948900  0.84316400  1.0
  O  O24  1  0.66650100  0.32816800  0.60902000  1.0
  O  O25  1  0.87011500  0.21817300  0.07643100  1.0
  O  O26  1  0.51951300  0.04318500  0.84455400  1.0
  O  O27  1  0.33646900  0.16703300  0.09294600  1.0

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