Li3Nb(CuO2)4

High-Entropy Materials HEA

MP-ID: mp-755755 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Nb(CuO2)4

MP-ID

mp-755755

Elements

Sites

Density

5.0924

g/cm³

Volume

161.71

Å³

Cell a

6.2416

Cell b

6.2416

Cell c

5.9226

α Angle

62.90

β Angle

62.90

γ Angle

54.73

Space Group

C2/m

Point Group

2/m

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
17.44	5.0844	1.8	(0,0,1)
17.84	4.9722	100.0	(1,1,1)
18.05	4.9138	42.8	(1,0,0)
18.65	4.7587	16.6	(1,1,0)
21.57	4.1203	3.4	(1,0,1)
28.41	3.1420	2.7	(1,0,-1)
28.91	3.0886	1.5	(2,1,1)
30.19	2.9604	4.4	(1,1,2)
31.18	2.8688	4.2	(1,-1,0)
31.66	2.8257	34.2	(1,1,-1)
32.24	2.7763	1.8	(2,1,0)
32.34	2.7678	2.0	(2,2,1)
35.19	2.5503	9.2	(1,0,2)
35.31	2.5422	27.5	(0,0,2)
35.61	2.5215	7.6	(2,1,2)
35.94	2.4985	25.3	(1,-1,1)
36.13	2.4861	23.4	(2,2,2)
36.57	2.4569	46.5	(2,0,0)
37.81	2.3793	68.9	(2,2,0)
43.95	2.0602	99.0	(2,0,2)
44.24	2.0475	1.0	(1,0,-2)
45.03	2.0132	1.3	(2,0,-1)
45.26	2.0035	1.2	(3,2,2)
45.54	1.9919	19.1	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.71031

eV/atom

Energy/atom

-6.19835

eV/atom

Energy above Hull

0.1196

eV/atom

Uncorrected Energy

-5.8549

eV/atom

Volume/atom

10.11

Å³

c/a Ratio

0.9489

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0024

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

4.7179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0076

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.298

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzixi aaadxfrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755755

Reference Citation

The crystal structure and related material properties of Li3Nb(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-755755, 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_Li3Nb(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24157627
_cell_length_b   6.24157627
_cell_length_c   5.92263267
_cell_angle_alpha   62.90392767
_cell_angle_beta   62.90392767
_cell_angle_gamma   54.72620680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Nb(CuO2)4
_chemical_formula_sum   'Li3 Nb1 Cu4 O8'
_cell_volume   161.70788947
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb3  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.71659900  0.71659900  0.76618100  1.0
  O  O9  1  0.26629900  0.78125000  0.21019000  1.0
  O  O10  1  0.78125000  0.26629900  0.21019000  1.0
  O  O11  1  0.28340100  0.28340100  0.23381900  1.0
  O  O12  1  0.29061900  0.29061900  0.68083500  1.0
  O  O13  1  0.73370100  0.21875000  0.78981000  1.0
  O  O14  1  0.21875000  0.73370100  0.78981000  1.0
  O  O15  1  0.70938100  0.70938100  0.31916500  1.0

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