Li4Nb2V3Cu3O16

High-Entropy Materials HEA

MP-ID: mp-774767 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Nb2V3Cu3O16

MP-ID

mp-774767

Elements

Sites

Density

4.4010

g/cm³

Volume

306.77

Å³

Cell a

6.0658

Cell b

5.8785

Cell c

9.8411

α Angle

89.97

β Angle

88.56

γ Angle

119.01

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
8.99	9.8370	1.5	(0,0,1)
16.72	5.3027	9.0	(1,0,0)
17.24	5.1424	4.3	(1,-1,0)
17.25	5.1406	4.1	(0,1,0)
18.04	4.9185	100.0	(0,0,2)
18.78	4.7254	62.6	(1,0,1)
19.24	4.6121	74.3	(1,0,-1)
19.37	4.5835	83.4	(0,1,1)
19.37	4.5828	82.9	(1,-1,1)
19.59	4.5321	82.5	(1,-1,-1)
19.60	4.5289	82.4	(0,1,-1)
24.32	3.6595	41.0	(1,0,2)
24.87	3.5800	30.6	(0,1,2)
24.88	3.5787	30.8	(1,-1,2)
25.05	3.5550	11.5	(1,0,-2)
25.22	3.5306	21.6	(1,-1,-2)
25.24	3.5282	21.3	(0,1,-2)
29.48	3.0301	6.2	(2,-1,0)
29.49	3.0290	6.2	(1,1,0)
30.41	2.9392	6.3	(1,-2,0)
31.66	2.8258	56.2	(1,0,3)
31.77	2.8167	1.9	(1,-2,-1)
31.78	2.8157	1.8	(1,-2,1)
32.16	2.7830	31.2	(0,1,3)

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Energy Properties

Formation Energy/atom

-2.23720

eV/atom

Energy/atom

-7.47130

eV/atom

Energy above Hull

0.0858

eV/atom

Uncorrected Energy

-6.8966

eV/atom

Volume/atom

10.96

Å³

c/a Ratio

1.6224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013040

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

5.6727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.714%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0014

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjuj aaadyynn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774767

Reference Citation

The crystal structure and related material properties of Li4Nb2V3Cu3O16 were obtained from the Materials Project database (MP-ID: mp-774767, 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_Li4Nb2V3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06580624
_cell_length_b   5.87845531
_cell_length_c   9.84113686
_cell_angle_alpha   89.96598407
_cell_angle_beta   88.56158831
_cell_angle_gamma   119.00641702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2V3Cu3O16
_chemical_formula_sum   'Li4 Nb2 V3 Cu3 O16'
_cell_volume   306.76523704
_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  0.32989900  0.66458800  0.90762400  1.0
  Li  Li1  1  0.98146200  0.99065000  0.99572600  1.0
  Li  Li2  1  0.00401600  0.00185900  0.48301200  1.0
  Li  Li3  1  0.70938800  0.35529800  0.40339800  1.0
  Nb  Nb4  1  0.31523100  0.65795300  0.49999200  1.0
  Nb  Nb5  1  0.65123900  0.32532200  0.99817200  1.0
  V  V6  1  0.64644500  0.82320700  0.23858400  1.0
  V  V7  1  0.80714200  0.64907100  0.71863800  1.0
  V  V8  1  0.80721300  0.15827200  0.71845700  1.0
  Cu  Cu9  1  0.16573300  0.82574900  0.20421000  1.0
  Cu  Cu10  1  0.16555700  0.34010700  0.20433200  1.0
  Cu  Cu11  1  0.32638000  0.16343400  0.72259900  1.0
  O  O12  1  0.16409000  0.83400200  0.59252200  1.0
  O  O13  1  0.07631700  0.53891800  0.35006500  1.0
  O  O14  1  0.36720900  0.68356400  0.11923300  1.0
  O  O15  1  0.98461200  0.99227700  0.28781900  1.0
  O  O16  1  0.96328700  0.98181900  0.80646400  1.0
  O  O17  1  0.16371600  0.33019200  0.59254200  1.0
  O  O18  1  0.53873200  0.98691900  0.35196000  1.0
  O  O19  1  0.53762300  0.55143400  0.35204900  1.0
  O  O20  1  0.31540200  0.15700300  0.07573400  1.0
  O  O21  1  0.66985500  0.83470900  0.59757400  1.0
  O  O22  1  0.52496700  0.49533000  0.83536600  1.0
  O  O23  1  0.52448900  0.02912200  0.83525700  1.0
  O  O24  1  0.72446900  0.36217200  0.60110500  1.0
  O  O25  1  0.79217400  0.64949300  0.08913700  1.0
  O  O26  1  0.95024400  0.47497400  0.83723900  1.0
  O  O27  1  0.79311000  0.14285900  0.08902900  1.0

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