Li4Fe3Co3(NiO8)2

High-Entropy Materials HEA

MP-ID: mp-760302 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Co3(NiO8)2

MP-ID

mp-760302

Elements

Sites

Density

4.4880

g/cm³

Volume

275.82

Å³

Cell a

5.7742

Cell b

5.7742

Cell c

9.5604

α Angle

89.77

β Angle

89.77

γ Angle

59.92

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
18.56	4.7801	100.0	(0,0,0,2)
19.99	4.4410	28.2	(1,1,-2,1)
20.03	4.4324	51.1	(1,0,-1,1)
20.07	4.4240	19.8	(1,1,-2,-1)
20.07	4.4239	44.2	(1,0,-1,-1)
25.72	3.4641	8.5	(1,1,-2,2)
25.76	3.4580	15.7	(1,0,-1,2)
25.82	3.4500	16.3	(1,0,-1,-2)
25.84	3.4480	8.2	(1,1,-2,-2)
33.26	2.6935	9.4	(1,1,-2,3)
33.31	2.6896	18.3	(1,0,-1,3)
33.38	2.6840	17.9	(1,0,-1,-3)
33.41	2.6821	8.7	(1,1,-2,-3)
35.90	2.5013	7.4	(2,2,-4,0)
35.95	2.4982	15.1	(2,0,-2,0)
36.29	2.4757	28.7	(2,1,-3,2)
36.39	2.4691	29.3	(1,-1,0,2)
36.42	2.4669	30.2	(2,1,-3,-2)
37.11	2.4227	13.7	(2,2,-4,1)
37.18	2.4184	25.2	(2,0,-2,1)
37.20	2.4171	13.1	(2,2,-4,-1)
37.22	2.4157	25.9	(2,0,-2,-1)
37.63	2.3901	11.8	(0,0,0,4)
40.63	2.2205	8.4	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.47252

eV/atom

Energy/atom

-6.65729

eV/atom

Energy above Hull

0.0567

eV/atom

Uncorrected Energy

-5.6660

eV/atom

Volume/atom

9.85

Å³

c/a Ratio

1.6557

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.9705

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068780

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

2.1683

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9642

smaller = more stable mixing

VEC

4.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.925

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbyz aaacyjgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760302

Reference Citation

The crystal structure and related material properties of Li4Fe3Co3(NiO8)2 were obtained from the Materials Project database (MP-ID: mp-760302, 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_Li4Fe3Co3(NiO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77423015
_cell_length_b   5.77423015
_cell_length_c   9.56036706
_cell_angle_alpha   89.76839680
_cell_angle_beta   89.76839680
_cell_angle_gamma   59.91715336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Co3(NiO8)2
_chemical_formula_sum   'Li4 Fe3 Co3 Ni2 O16'
_cell_volume   275.81983199
_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  0.66411300  0.66411300  0.10502200  1.0
  Li  Li1  1  0.00507700  0.00507700  0.00059100  1.0
  Li  Li2  1  0.00571800  0.00571800  0.50250700  1.0
  Li  Li3  1  0.33060400  0.33060400  0.60921700  1.0
  Fe  Fe4  1  0.82998400  0.82998400  0.78477900  1.0
  Fe  Fe5  1  0.16808600  0.66073300  0.28487100  1.0
  Fe  Fe6  1  0.66073300  0.16808600  0.28487100  1.0
  Co  Co7  1  0.33665800  0.83039300  0.78685200  1.0
  Co  Co8  1  0.83039300  0.33665800  0.78685200  1.0
  Co  Co9  1  0.16900100  0.16900100  0.28791400  1.0
  Ni  Ni10  1  0.66801500  0.66801500  0.51245200  1.0
  Ni  Ni11  1  0.33260000  0.33260000  0.01038300  1.0
  O  O12  1  0.32300500  0.84879400  0.39248400  1.0
  O  O13  1  0.51871900  0.51871900  0.67506200  1.0
  O  O14  1  0.65913600  0.65913600  0.89424200  1.0
  O  O15  1  0.00691800  0.00691800  0.68810000  1.0
  O  O16  1  0.00679300  0.00679300  0.18633900  1.0
  O  O17  1  0.84879400  0.32300500  0.39248400  1.0
  O  O18  1  0.50944100  0.96237500  0.67021200  1.0
  O  O19  1  0.96237500  0.50944100  0.67021200  1.0
  O  O20  1  0.15927000  0.15927000  0.88601700  1.0
  O  O21  1  0.84035700  0.84035700  0.39730600  1.0
  O  O22  1  0.03445600  0.47177100  0.16810000  1.0
  O  O23  1  0.47177100  0.03445600  0.16810000  1.0
  O  O24  1  0.32879800  0.32879800  0.39878900  1.0
  O  O25  1  0.16690600  0.68110500  0.89197300  1.0
  O  O26  1  0.48082800  0.48082800  0.16440400  1.0
  O  O27  1  0.68110500  0.16690600  0.89197300  1.0

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