Li4V2Cr3Co3O16

High-Entropy Materials HEA

MP-ID: mp-753635 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4V2Cr3Co3O16

MP-ID

mp-753635

Elements

Sites

Density

4.3629

g/cm³

Volume

273.44

Å³

Cell a

5.8239

Cell b

5.8239

Cell c

9.3041

α Angle

89.76

β Angle

89.76

γ Angle

60.05

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
9.51	9.3040	1.2	(0,0,0,1)
17.59	5.0422	1.2	(1,1,-2,0)
19.08	4.6520	100.0	(0,0,0,2)
19.99	4.4421	30.9	(1,1,-2,1)
20.00	4.4404	55.4	(1,0,-1,1)
20.04	4.4313	48.5	(1,0,-1,-1)
20.07	4.4240	23.7	(1,1,-2,-1)
26.00	3.4274	8.2	(1,1,-2,2)
26.02	3.4246	13.0	(1,0,-1,2)
26.08	3.4162	13.7	(1,0,-1,-2)
26.13	3.4108	6.4	(1,1,-2,-2)
33.86	2.6474	9.0	(1,1,-2,3)
33.89	2.6451	18.4	(1,0,-1,3)
33.97	2.6394	20.3	(1,0,-1,-3)
34.01	2.6359	10.8	(1,1,-2,-3)
35.58	2.5232	15.0	(2,0,-2,0)
35.61	2.5211	7.7	(2,2,-4,0)
36.33	2.4729	23.0	(2,1,-3,2)
36.38	2.4697	22.9	(1,-1,0,2)
36.47	2.4636	25.1	(2,1,-3,-2)
36.89	2.4367	29.4	(2,0,-2,1)
36.89	2.4363	15.3	(2,2,-4,1)
36.94	2.4337	30.9	(2,0,-2,-1)
36.99	2.4303	14.6	(2,2,-4,-1)

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Energy Properties

Formation Energy/atom

-2.00183

eV/atom

Energy/atom

-7.54934

eV/atom

Energy above Hull

0.1313

eV/atom

Uncorrected Energy

-6.6457

eV/atom

Volume/atom

9.77

Å³

c/a Ratio

1.5976

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.9862

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069440

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

1.2403

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9978

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.724

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfnw aaadacwv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753635

Reference Citation

The crystal structure and related material properties of Li4V2Cr3Co3O16 were obtained from the Materials Project database (MP-ID: mp-753635, 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_Li4V2Cr3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82385402
_cell_length_b   5.82385402
_cell_length_c   9.30407798
_cell_angle_alpha   89.75770773
_cell_angle_beta   89.75770773
_cell_angle_gamma   60.05399028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V2Cr3Co3O16
_chemical_formula_sum   'Li4 V2 Cr3 Co3 O16'
_cell_volume   273.43604942
_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  0.33090600  0.33090600  0.10651600  1.0
  Li  Li1  1  0.00567700  0.00567700  0.00766800  1.0
  Li  Li2  1  0.00532700  0.00532700  0.50226900  1.0
  Li  Li3  1  0.66421400  0.66421400  0.60070000  1.0
  V  V4  1  0.33343200  0.33343200  0.50169400  1.0
  V  V5  1  0.66685200  0.66685200  0.00679900  1.0
  Cr  Cr6  1  0.65603200  0.17148200  0.78513100  1.0
  Cr  Cr7  1  0.17148200  0.65603200  0.78513100  1.0
  Cr  Cr8  1  0.82824300  0.82824300  0.28430200  1.0
  Co  Co9  1  0.17294200  0.17294200  0.78189000  1.0
  Co  Co10  1  0.82784500  0.34505200  0.28498700  1.0
  Co  Co11  1  0.34505200  0.82784500  0.28498700  1.0
  O  O12  1  0.65378500  0.17621700  0.40694300  1.0
  O  O13  1  0.47726700  0.47726700  0.65341700  1.0
  O  O14  1  0.33157800  0.33157800  0.89934600  1.0
  O  O15  1  0.00146000  0.00146000  0.69139200  1.0
  O  O16  1  0.00581100  0.00581100  0.19499800  1.0
  O  O17  1  0.17621700  0.65378500  0.40694300  1.0
  O  O18  1  0.47797500  0.04096600  0.65213900  1.0
  O  O19  1  0.04096600  0.47797500  0.65213900  1.0
  O  O20  1  0.82764700  0.82764700  0.91189100  1.0
  O  O21  1  0.17495000  0.17495000  0.40205500  1.0
  O  O22  1  0.95321500  0.51478400  0.15705400  1.0
  O  O23  1  0.51478400  0.95321500  0.15705400  1.0
  O  O24  1  0.66095500  0.66095500  0.39098900  1.0
  O  O25  1  0.82167900  0.34990800  0.90968500  1.0
  O  O26  1  0.52290900  0.52290900  0.16442900  1.0
  O  O27  1  0.34990800  0.82167900  0.90968500  1.0

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