Li4Nb2Cr3Ni3O16

高熵材料 HEA

MP-ID: mp-777759 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Nb2Cr3Ni3O16

MP-ID

mp-777759

Elements

Sites

Density

4.5922

g/cm³

Volume

289.87

Å³

Cell a

5.8919

Cell b

5.8933

Cell c

9.6430

α Angle

90.03

β Angle

90.44

γ Angle

120.03

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
17.38	5.1039	4.6	(1,-1,0,0)
17.38	5.1021	4.5	(0,1,-1,0)
17.39	5.1007	6.6	(1,0,-1,0)
18.40	4.8213	100.0	(0,0,0,2)
19.61	4.5259	66.7	(1,0,-1,-1)
19.64	4.5191	69.5	(0,1,-1,-1)
19.65	4.5187	69.7	(1,-1,0,-1)
19.71	4.5032	71.4	(1,-1,0,1)
19.73	4.5004	71.3	(0,1,-1,1)
19.77	4.4918	75.1	(1,0,-1,1)
25.30	3.5199	26.4	(1,0,-1,-2)
25.35	3.5130	27.1	(0,1,-1,-2)
25.36	3.5121	26.8	(1,-1,0,-2)
25.47	3.4976	18.4	(1,-1,0,2)
25.48	3.4955	18.9	(0,1,-1,2)
25.54	3.4879	14.1	(1,0,-1,2)
30.33	2.9467	6.1	(1,-2,1,0)
30.34	2.9459	6.1	(2,-1,-1,0)
30.35	2.9448	6.0	(1,1,-2,0)
32.80	2.7306	36.6	(1,0,-1,-3)
32.86	2.7257	29.0	(0,1,-1,-3)
32.87	2.7249	29.3	(1,-1,0,-3)
33.00	2.7147	30.9	(1,-1,0,3)
33.01	2.7134	30.5	(0,1,-1,3)

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Energy Properties

Formation Energy/atom

-2.19225

eV/atom

Energy/atom

-7.66744

eV/atom

Energy above Hull

0.0501

eV/atom

Uncorrected Energy

-6.7884

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

1.6367

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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 (1)

aaadywrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777759

Reference Citation

The crystal structure and related material properties of Li4Nb2Cr3Ni3O16 were obtained from the Materials Project database (MP-ID: mp-777759, 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   5.89187703
_cell_length_b   5.89331157
_cell_length_c   9.64295867
_cell_angle_alpha   90.02752939
_cell_angle_beta   90.44014031
_cell_angle_gamma   120.03059939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2Cr3Ni3O16
_chemical_formula_sum   'Li4 Nb2 Cr3 Ni3 O16'
_cell_volume   289.86900972
_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  0.32413200  0.66203200  0.89835100  1.0
  Li  Li1  1  0.00441200  0.00208300  0.98954000  1.0
  Li  Li2  1  0.00189100  0.00078000  0.49430400  1.0
  Li  Li3  1  0.66544200  0.33311700  0.39783800  1.0
  Nb  Nb4  1  0.33784600  0.66856500  0.49868500  1.0
  Nb  Nb5  1  0.67725100  0.33881300  0.99722400  1.0
  Cr  Cr6  1  0.17872700  0.83442400  0.21916800  1.0
  Cr  Cr7  1  0.17726300  0.34375400  0.21857600  1.0
  Cr  Cr8  1  0.34884800  0.17400500  0.72474900  1.0
  Ni  Ni9  1  0.65759100  0.82893400  0.21224300  1.0
  Ni  Ni10  1  0.82714200  0.65799700  0.71338800  1.0
  Ni  Ni11  1  0.82699100  0.16909100  0.71344900  1.0
  O  O12  1  0.17602100  0.83995800  0.59317900  1.0
  O  O13  1  0.03717300  0.51863900  0.33722100  1.0
  O  O14  1  0.31316000  0.65671200  0.10680400  1.0
  O  O15  1  0.01546600  0.00766400  0.30347600  1.0
  O  O16  1  0.01214900  0.00607600  0.79748200  1.0
  O  O17  1  0.17590800  0.33583400  0.59331800  1.0
  O  O18  1  0.47782400  0.96424200  0.33930500  1.0
  O  O19  1  0.47738900  0.51390900  0.33909100  1.0
  O  O20  1  0.33536800  0.16780700  0.09936000  1.0
  O  O21  1  0.67421400  0.83719000  0.59271700  1.0
  O  O22  1  0.50010100  0.46827900  0.84560000  1.0
  O  O23  1  0.49987900  0.03151900  0.84527500  1.0
  O  O24  1  0.64391300  0.32214500  0.61148700  1.0
  O  O25  1  0.84100500  0.67281800  0.09353900  1.0
  O  O26  1  0.95213000  0.47601300  0.83890000  1.0
  O  O27  1  0.84076600  0.16789800  0.09357400  1.0

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