Li4Nb2Cr3Ni3O16

High-Entropy Materials HEA

MP-ID: mp-779200 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Nb2Cr3Ni3O16

MP-ID

mp-779200

Elements

Sites

Density

4.5140

g/cm³

Volume

294.89

Å³

Cell a

5.9274

Cell b

5.9345

Cell c

9.6585

α Angle

90.27

β Angle

90.10

γ Angle

119.77

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
9.16	9.6583	1.3	(0,0,0,1)
17.22	5.1510	5.0	(0,1,-1,0)
17.24	5.1449	6.0	(1,0,-1,0)
17.28	5.1304	4.6	(1,-1,0,0)
18.37	4.8292	100.0	(0,0,0,2)
19.48	4.5571	71.8	(0,1,-1,-1)
19.51	4.5497	73.3	(1,0,-1,-1)
19.58	4.5339	73.7	(1,-1,0,1)
19.58	4.5330	77.4	(0,1,-1,1)
19.59	4.5319	78.1	(1,0,-1,1)
19.61	4.5278	74.6	(1,-1,0,-1)
25.20	3.5343	33.3	(0,1,-1,-2)
25.23	3.5294	25.5	(1,0,-1,-2)
25.31	3.5193	16.8	(1,-1,0,2)
25.35	3.5136	30.2	(1,-1,0,-2)
25.35	3.5128	13.2	(1,0,-1,2)
25.36	3.5119	23.6	(0,1,-1,2)
30.03	2.9755	6.2	(1,1,-2,0)
30.12	2.9672	6.5	(1,-2,1,0)
30.15	2.9637	6.2	(2,-1,-1,0)
31.58	2.8327	1.1	(1,-2,1,-1)
32.71	2.7379	27.8	(0,1,-1,-3)
32.74	2.7350	39.0	(1,0,-1,-3)
32.82	2.7290	35.1	(1,-1,0,3)

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Energy Properties

Formation Energy/atom

-2.20048

eV/atom

Energy/atom

-7.67566

eV/atom

Energy above Hull

0.0418

eV/atom

Uncorrected Energy

-6.7967

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

1.6295

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040690

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

2.0583

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9976

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.634

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlcj aaadzbdt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779200

Reference Citation

The crystal structure and related material properties of Li4Nb2Cr3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-779200, 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_Li4Nb2Cr3Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92735200
_cell_length_b   5.93446495
_cell_length_c   9.65852779
_cell_angle_alpha   90.26550421
_cell_angle_beta   90.10343885
_cell_angle_gamma   119.77363985
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2Cr3Ni3O16
_chemical_formula_sum   'Li4 Nb2 Cr3 Ni3 O16'
_cell_volume   294.89025719
_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  0.32204100  0.66158000  0.89903800  1.0
  Li  Li1  1  0.00702600  0.00196400  0.98976500  1.0
  Li  Li2  1  0.00293800  0.99898300  0.49467600  1.0
  Li  Li3  1  0.66747800  0.33803400  0.39955500  1.0
  Nb  Nb4  1  0.33533100  0.66060000  0.49975400  1.0
  Nb  Nb5  1  0.68325900  0.34324400  0.99519200  1.0
  Cr  Cr6  1  0.18659500  0.84015900  0.22122200  1.0
  Cr  Cr7  1  0.17505200  0.34230200  0.21598400  1.0
  Cr  Cr8  1  0.34842400  0.17074800  0.72598800  1.0
  Ni  Ni9  1  0.66183300  0.82967000  0.21178800  1.0
  Ni  Ni10  1  0.82703900  0.65838200  0.71186500  1.0
  Ni  Ni11  1  0.82634800  0.16771700  0.71202600  1.0
  O  O12  1  0.17731900  0.83958600  0.59259200  1.0
  O  O13  1  0.03928000  0.52383700  0.33948900  1.0
  O  O14  1  0.30970900  0.66275600  0.10733700  1.0
  O  O15  1  0.01500200  0.00107400  0.30435700  1.0
  O  O16  1  0.01537500  0.00707600  0.79862000  1.0
  O  O17  1  0.17412900  0.33357100  0.59367700  1.0
  O  O18  1  0.47266900  0.96594000  0.33874200  1.0
  O  O19  1  0.47541400  0.51682100  0.34030300  1.0
  O  O20  1  0.33718300  0.16721900  0.09848700  1.0
  O  O21  1  0.67104300  0.83632100  0.58824600  1.0
  O  O22  1  0.49896400  0.46522500  0.84629600  1.0
  O  O23  1  0.49880200  0.03246600  0.84479500  1.0
  O  O24  1  0.63503700  0.31858400  0.60846600  1.0
  O  O25  1  0.84342700  0.67280900  0.09312100  1.0
  O  O26  1  0.95347100  0.47640900  0.84434000  1.0
  O  O27  1  0.83981000  0.16721900  0.09212100  1.0

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