Li4Nb2Cr3Cu3O16

High-Entropy Materials HEA

MP-ID: mp-775290 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Nb2Cr3Cu3O16

MP-ID

mp-775290

Elements

Sites

Density

4.5404

g/cm³

Volume

298.50

Å³

Cell a

5.9968

Cell b

5.8464

Cell c

9.7725

α Angle

89.98

β Angle

86.60

γ Angle

119.16

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
16.97	5.2246	11.3	(1,0,0)
17.38	5.1025	1.3	(0,1,0)
17.38	5.1016	1.3	(1,-1,0)
18.20	4.8749	100.0	(0,0,2)
18.71	4.7415	55.5	(1,0,1)
19.36	4.5844	73.8	(0,1,1)
19.37	4.5827	73.3	(1,-1,1)
19.82	4.4798	82.6	(1,0,-1)
19.91	4.4602	79.9	(1,-1,-1)
19.91	4.4599	80.0	(0,1,-1)
24.11	3.6919	43.7	(1,0,2)
24.83	3.5853	21.4	(0,1,2)
24.84	3.5840	22.5	(1,-1,2)
25.69	3.4678	22.7	(1,-1,-2)
25.69	3.4672	21.9	(0,1,-2)
25.83	3.4491	25.1	(1,0,-2)
29.86	2.9926	6.0	(1,1,0)
29.86	2.9920	6.0	(2,-1,0)
30.58	2.9232	5.5	(1,-2,0)
31.41	2.8480	47.8	(1,0,3)
31.79	2.8149	1.0	(1,1,-1)
31.96	2.8003	1.3	(1,-2,-1)
31.97	2.7998	1.1	(1,-2,1)
32.15	2.7838	36.6	(0,1,3)

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Energy Properties

Formation Energy/atom

-2.12586

eV/atom

Energy/atom

-7.42095

eV/atom

Energy above Hull

0.0564

eV/atom

Uncorrected Energy

-6.8142

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

1.6296

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.4274

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034930

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

4.3362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.377%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9984

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.629

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjpg aaadyzgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775290

Reference Citation

The crystal structure and related material properties of Li4Nb2Cr3Cu3O16 were obtained from the Materials Project database (MP-ID: mp-775290, 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_Li4Nb2Cr3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99678991
_cell_length_b   5.84637056
_cell_length_c   9.77252530
_cell_angle_alpha   89.98180259
_cell_angle_beta   86.59969462
_cell_angle_gamma   119.16020196
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2Cr3Cu3O16
_chemical_formula_sum   'Li4 Nb2 Cr3 Cu3 O16'
_cell_volume   298.50155033
_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  0.32291800  0.66169100  0.89884300  1.0
  Li  Li1  1  0.99843300  0.99909400  0.99318100  1.0
  Li  Li2  1  0.00871300  0.00494000  0.48842600  1.0
  Li  Li3  1  0.68014000  0.34009200  0.40371400  1.0
  Nb  Nb4  1  0.36922200  0.68526000  0.49603600  1.0
  Nb  Nb5  1  0.66825900  0.33306800  0.98920000  1.0
  Cr  Cr6  1  0.65979100  0.82905100  0.21802600  1.0
  Cr  Cr7  1  0.82720900  0.66022500  0.71561600  1.0
  Cr  Cr8  1  0.82787600  0.16782300  0.71516100  1.0
  Cu  Cu9  1  0.17517500  0.83639400  0.21296600  1.0
  Cu  Cu10  1  0.17545100  0.33901200  0.21360800  1.0
  Cu  Cu11  1  0.33602700  0.16855900  0.71408400  1.0
  O  O12  1  0.15799900  0.82610500  0.58849300  1.0
  O  O13  1  0.05663800  0.52961300  0.33210200  1.0
  O  O14  1  0.33658700  0.66860300  0.11993300  1.0
  O  O15  1  0.99988200  0.99912300  0.29863800  1.0
  O  O16  1  0.99238600  0.99636200  0.80674200  1.0
  O  O17  1  0.15801900  0.33207100  0.58812700  1.0
  O  O18  1  0.51834400  0.97779600  0.35588700  1.0
  O  O19  1  0.51414800  0.53751300  0.35549500  1.0
  O  O20  1  0.30763100  0.15333200  0.09533900  1.0
  O  O21  1  0.67237500  0.83644400  0.60381200  1.0
  O  O22  1  0.51132200  0.47817600  0.84132800  1.0
  O  O23  1  0.51190600  0.03352500  0.84112200  1.0
  O  O24  1  0.67312200  0.33706200  0.61170200  1.0
  O  O25  1  0.79005900  0.64955000  0.08518100  1.0
  O  O26  1  0.95801700  0.47887400  0.83925100  1.0
  O  O27  1  0.79234800  0.14094200  0.08583100  1.0

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