Li4Nb3Fe2Ni3O16

High-Entropy Materials HEA

MP-ID: mp-761119 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Nb3Fe2Ni3O16

MP-ID

mp-761119

Elements

Sites

Density

4.5838

g/cm³

Volume

308.01

Å³

Cell a

6.0104

Cell b

6.0104

Cell c

9.7958

α Angle

89.16

β Angle

89.16

γ Angle

60.52

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
16.95	5.2321	1.2	(1,0,-1,0)
17.08	5.1907	4.2	(1,1,-2,0)
18.11	4.8972	100.0	(0,0,0,2)
19.16	4.6313	37.8	(1,0,-1,1)
19.22	4.6189	30.8	(1,1,-2,1)
19.30	4.5986	25.8	(1,0,-1,-1)
19.49	4.5547	10.2	(1,1,-2,-1)
24.78	3.5926	5.7	(1,1,-2,2)
24.80	3.5907	14.9	(1,0,-1,2)
25.01	3.5602	6.9	(1,0,-1,-2)
25.21	3.5324	7.4	(1,1,-2,-2)
30.90	2.8936	4.0	(1,-1,0,1)
32.14	2.7849	7.2	(1,1,-2,3)
32.19	2.7805	9.7	(1,0,-1,3)
32.45	2.7592	16.1	(1,0,-1,-3)
32.65	2.7428	8.1	(1,1,-2,-3)
34.28	2.6160	13.2	(2,0,-2,0)
34.56	2.5954	7.9	(2,2,-4,0)
34.80	2.5781	19.4	(2,1,-3,2)
34.83	2.5760	16.8	(1,-1,0,2)
35.27	2.5445	17.5	(2,1,-3,-2)
35.44	2.5328	26.5	(2,0,-2,1)
35.60	2.5221	30.4	(2,0,-2,-1)
35.64	2.5194	12.8	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-2.15478

eV/atom

Energy/atom

-7.56147

eV/atom

Energy above Hull

0.1001

eV/atom

Uncorrected Energy

-6.7355

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

1.6298

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9991

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048700

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

2.9901

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.591%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9892

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadytln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761119

Reference Citation

The crystal structure and related material properties of Li4Nb3Fe2Ni3O16 were obtained from the Materials Project database (MP-ID: mp-761119, 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…

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Raw CIF Data

# generated using pymatgen
data_Li4Nb3Fe2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01042165
_cell_length_b   6.01042165
_cell_length_c   9.79581164
_cell_angle_alpha   89.16191950
_cell_angle_beta   89.16191950
_cell_angle_gamma   60.52030567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb3Fe2Ni3O16
_chemical_formula_sum   'Li4 Nb3 Fe2 Ni3 O16'
_cell_volume   308.01498687
_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  0.33432700  0.33432700  0.88370200  1.0
  Li  Li1  1  0.02163400  0.02163400  0.98670500  1.0
  Li  Li2  1  0.00787800  0.00787800  0.50469600  1.0
  Li  Li3  1  0.66802300  0.66802300  0.40211400  1.0
  Nb  Nb4  1  0.66110800  0.16426900  0.21510200  1.0
  Nb  Nb5  1  0.16426900  0.66110800  0.21510200  1.0
  Nb  Nb6  1  0.82488800  0.82488800  0.71767700  1.0
  Fe  Fe7  1  0.32353200  0.32353200  0.51181600  1.0
  Fe  Fe8  1  0.64819100  0.64819100  0.97798100  1.0
  Ni  Ni9  1  0.17350700  0.17350700  0.21256900  1.0
  Ni  Ni10  1  0.83239600  0.34140700  0.71274200  1.0
  Ni  Ni11  1  0.34140700  0.83239600  0.71274200  1.0
  O  O12  1  0.66435000  0.14788700  0.59652500  1.0
  O  O13  1  0.48828600  0.48828600  0.32802900  1.0
  O  O14  1  0.34311900  0.34311900  0.09661300  1.0
  O  O15  1  0.99776700  0.99776700  0.31708800  1.0
  O  O16  1  0.00437900  0.00437900  0.80203800  1.0
  O  O17  1  0.14788700  0.66435000  0.59652500  1.0
  O  O18  1  0.48906100  0.03902600  0.34148000  1.0
  O  O19  1  0.03902600  0.48906100  0.34148000  1.0
  O  O20  1  0.84103400  0.84103400  0.10286900  1.0
  O  O21  1  0.16197900  0.16197900  0.60653200  1.0
  O  O22  1  0.96773500  0.52792600  0.84729200  1.0
  O  O23  1  0.52792600  0.96773500  0.84729200  1.0
  O  O24  1  0.66448200  0.66448200  0.60398100  1.0
  O  O25  1  0.82772000  0.32760100  0.09844800  1.0
  O  O26  1  0.52071200  0.52071200  0.82986000  1.0
  O  O27  1  0.32760100  0.82772000  0.09844800  1.0

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