Li4Nb3Cr2Fe3O16

High-Entropy Materials HEA

MP-ID: mp-761100 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Nb3Cr2Fe3O16

MP-ID

mp-761100

Elements

Sites

Density

4.4454

g/cm³

Volume

311.54

Å³

Cell a

6.0726

Cell b

6.0726

Cell c

9.7619

α Angle

88.62

β Angle

88.62

γ Angle

59.97

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
9.06	9.7581	3.0	(0,0,0,1)
16.86	5.2577	8.3	(1,1,-2,0)
16.87	5.2569	2.7	(1,0,-1,0)
18.18	4.8790	100.0	(0,0,0,2)
18.95	4.6833	34.6	(1,1,-2,1)
19.06	4.6552	44.5	(1,0,-1,1)
19.29	4.6014	28.9	(1,0,-1,-1)
19.40	4.5758	11.9	(1,1,-2,-1)
24.54	3.6270	7.6	(1,1,-2,2)
24.72	3.6012	13.9	(1,0,-1,2)
25.07	3.5516	12.2	(1,0,-1,-2)
25.25	3.5278	9.8	(1,1,-2,-2)
30.86	2.8980	5.3	(1,-1,0,1)
31.95	2.8012	6.6	(1,1,-2,3)
32.16	2.7834	10.3	(1,0,-1,3)
32.57	2.7490	12.3	(1,0,-1,-3)
32.78	2.7324	6.8	(1,1,-2,-3)
34.11	2.6289	8.2	(2,2,-4,0)
34.11	2.6285	14.2	(2,0,-2,0)
34.42	2.6056	19.7	(2,1,-3,2)
34.81	2.5770	18.6	(1,-1,0,2)
35.10	2.5563	14.1	(2,2,-4,1)
35.20	2.5499	19.7	(2,1,-3,-2)
35.24	2.5469	29.0	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-2.37377

eV/atom

Energy/atom

-8.15317

eV/atom

Energy above Hull

0.1125

eV/atom

Uncorrected Energy

-7.3761

eV/atom

Volume/atom

11.13

Å³

c/a Ratio

1.6075

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.6829

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063180

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

4.4365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.729%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0059

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.755

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadywzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761100

Reference Citation

The crystal structure and related material properties of Li4Nb3Cr2Fe3O16 were obtained from the Materials Project database (MP-ID: mp-761100, 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_Li4Nb3Cr2Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07255044
_cell_length_b   6.07255044
_cell_length_c   9.76184567
_cell_angle_alpha   88.61972993
_cell_angle_beta   88.61972993
_cell_angle_gamma   59.97051593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb3Cr2Fe3O16
_chemical_formula_sum   'Li4 Nb3 Cr2 Fe3 O16'
_cell_volume   311.53562522
_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  0.33392100  0.33392100  0.09751000  1.0
  Li  Li1  1  0.99050700  0.99050700  0.99947600  1.0
  Li  Li2  1  0.98347100  0.98347100  0.51281700  1.0
  Li  Li3  1  0.66487400  0.66487400  0.61536000  1.0
  Nb  Nb4  1  0.17314300  0.17314300  0.78948500  1.0
  Nb  Nb5  1  0.33919000  0.83852700  0.28793200  1.0
  Nb  Nb6  1  0.83852700  0.33919000  0.28793200  1.0
  Cr  Cr7  1  0.34328600  0.34328600  0.52300600  1.0
  Cr  Cr8  1  0.67263700  0.67263700  0.00944200  1.0
  Fe  Fe9  1  0.16650800  0.66342700  0.78616300  1.0
  Fe  Fe10  1  0.66342700  0.16650800  0.78616300  1.0
  Fe  Fe11  1  0.83017000  0.83017000  0.28279000  1.0
  O  O12  1  0.17752000  0.67459000  0.40134000  1.0
  O  O13  1  0.47799200  0.47799200  0.65828900  1.0
  O  O14  1  0.33210200  0.33210200  0.89901100  1.0
  O  O15  1  0.00489600  0.00489600  0.69382100  1.0
  O  O16  1  0.00797100  0.00797100  0.18425200  1.0
  O  O17  1  0.67459000  0.17752000  0.40134000  1.0
  O  O18  1  0.04445900  0.47432200  0.65074500  1.0
  O  O19  1  0.47432200  0.04445900  0.65074500  1.0
  O  O20  1  0.83459700  0.83459700  0.89889500  1.0
  O  O21  1  0.16932800  0.16932800  0.39714800  1.0
  O  O22  1  0.51866100  0.95995500  0.15435400  1.0
  O  O23  1  0.95995500  0.51866100  0.15435400  1.0
  O  O24  1  0.65992500  0.65992500  0.40394800  1.0
  O  O25  1  0.33908500  0.84720600  0.90168300  1.0
  O  O26  1  0.52227200  0.52227200  0.16171100  1.0
  O  O27  1  0.84720600  0.33908500  0.90168300  1.0

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