Li7Nb2Fe3O16

High-Entropy Materials HEA

MP-ID: mp-769877 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li7Nb2Fe3O16

MP-ID

mp-769877

Elements

Sites

Density

3.6991

g/cm³

Volume

295.34

Å³

Cell a

5.8696

Cell b

5.9517

Cell c

9.6844

α Angle

90.81

β Angle

90.60

γ Angle

119.16

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
9.13	9.6815	14.7	(0,0,1)
17.06	5.1960	42.0	(0,1,0)
17.30	5.1246	13.0	(1,0,0)
17.40	5.0965	9.8	(1,-1,0)
18.33	4.8408	5.4	(0,0,2)
19.21	4.6210	100.0	(0,1,-1)
19.44	4.5670	47.2	(1,0,-1)
19.57	4.5368	6.4	(0,1,1)
19.67	4.5132	45.6	(1,-1,1)
19.70	4.5064	23.7	(1,-1,-1)
19.76	4.4923	20.8	(1,0,1)
24.86	3.5815	21.8	(0,1,-2)
25.05	3.5545	16.2	(1,0,-2)
25.35	3.5130	16.1	(1,-1,2)
25.40	3.5067	11.5	(1,-1,-2)
25.42	3.5035	26.6	(0,1,2)
25.56	3.4845	10.2	(1,0,2)
27.64	3.2272	4.2	(0,0,3)
29.87	2.9916	8.1	(1,1,0)
30.04	2.9748	8.2	(1,-2,0)
30.46	2.9346	8.6	(2,-1,0)
31.51	2.8388	1.9	(1,1,1)
31.58	2.8328	2.4	(1,-2,-1)
31.77	2.8165	10.9	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-2.02591

eV/atom

Energy/atom

-6.95958

eV/atom

Energy above Hull

0.1141

eV/atom

Uncorrected Energy

-6.3253

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

1.6499

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0002

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030470

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

1.0942

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0969

J/mol·K

Ω Parameter

147.7114

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0900

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.033

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7893

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfwj aaadzdbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769877

Reference Citation

The crystal structure and related material properties of Li7Nb2Fe3O16 were obtained from the Materials Project database (MP-ID: mp-769877, 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_Li7Nb2Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86963900
_cell_length_b   5.95173493
_cell_length_c   9.68441216
_cell_angle_alpha   90.80953087
_cell_angle_beta   90.60263838
_cell_angle_gamma   119.16341094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Nb2Fe3O16
_chemical_formula_sum   'Li7 Nb2 Fe3 O16'
_cell_volume   295.34455633
_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  0.82687700  0.16458800  0.79119300  1.0
  Li  Li1  1  0.68695300  0.35476500  0.10024400  1.0
  Li  Li2  1  0.99335700  0.99328600  0.00167800  1.0
  Li  Li3  1  0.99515900  0.99435200  0.50882500  1.0
  Li  Li4  1  0.33906200  0.16577800  0.79257300  1.0
  Li  Li5  1  0.16700600  0.33844400  0.28652400  1.0
  Li  Li6  1  0.33809400  0.67859900  0.60669600  1.0
  Nb  Nb7  1  0.64371100  0.28914700  0.51539200  1.0
  Nb  Nb8  1  0.33091000  0.66053800  0.99919800  1.0
  Fe  Fe9  1  0.82365800  0.64954700  0.78200700  1.0
  Fe  Fe10  1  0.66105700  0.82304700  0.28230500  1.0
  Fe  Fe11  1  0.16843100  0.83127600  0.28375700  1.0
  O  O12  1  0.82560700  0.15628500  0.40458400  1.0
  O  O13  1  0.51476100  0.03580500  0.64601100  1.0
  O  O14  1  0.68843600  0.36950200  0.88910100  1.0
  O  O15  1  0.97432200  0.95917600  0.69745000  1.0
  O  O16  1  0.98454900  0.97921400  0.19350000  1.0
  O  O17  1  0.32138200  0.14627000  0.40281900  1.0
  O  O18  1  0.96452600  0.50505200  0.65366600  1.0
  O  O19  1  0.53469200  0.50285300  0.65757700  1.0
  O  O20  1  0.16912000  0.33084000  0.92928500  1.0
  O  O21  1  0.81684300  0.67340400  0.39635500  1.0
  O  O22  1  0.50575000  0.54418900  0.16110900  1.0
  O  O23  1  0.05128900  0.55802900  0.15854400  1.0
  O  O24  1  0.35239100  0.69499000  0.38601500  1.0
  O  O25  1  0.66281200  0.81111500  0.90194600  1.0
  O  O26  1  0.50950700  0.97492700  0.16226800  1.0
  O  O27  1  0.15003700  0.81498300  0.90153700  1.0

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