Li5Fe2Co3O10

高熵材料 HEA

MP-ID: mp-802872 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Fe2Co3O10

MP-ID

mp-802872

Elements

Sites

Density

4.3454

g/cm³

Volume

184.65

Å³

Cell a

5.1659

Cell b

5.1570

Cell c

7.7824

α Angle

108.45

β Angle

103.92

γ Angle

99.06

Space Group

P-1

Point Group

-1

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
12.61	7.0186	86.8	(0,0,1)
18.29	4.8500	63.5	(1,0,0)
18.33	4.8394	38.2	(0,1,-1)
18.74	4.7354	64.7	(1,0,-1)
22.68	3.9206	27.4	(1,-1,0)
26.32	3.3859	38.8	(0,1,1)
26.33	3.3849	2.3	(1,0,-2)
26.61	3.3499	1.4	(1,1,-1)
29.53	3.0249	18.7	(1,1,0)
29.56	3.0216	16.3	(1,1,-2)
33.30	2.6903	8.8	(1,-1,2)
35.21	2.5490	9.9	(2,0,-1)
35.26	2.5453	13.7	(1,-1,-2)
35.27	2.5448	6.1	(0,2,-1)
35.94	2.4988	6.4	(1,0,2)
35.99	2.4956	20.8	(0,1,-3)
37.16	2.4197	1.3	(0,2,-2)
37.81	2.3796	4.9	(2,-1,-1)
37.84	2.3774	2.9	(1,-2,0)
38.00	2.3677	100.0	(2,0,-2)
38.48	2.3395	3.4	(0,0,3)
40.85	2.2089	4.2	(2,-1,1)
40.91	2.2059	12.6	(1,-2,2)
42.45	2.1294	9.9	(2,1,-1)

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Energy Properties

Formation Energy/atom

1.23758

eV/atom

Energy/atom

-3.63065

eV/atom

Energy above Hull

3.0630

eV/atom

Uncorrected Energy

-2.8159

eV/atom

Volume/atom

9.23

Å³

c/a Ratio

1.5065

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0709

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.070790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

0.8850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.724%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0569

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.663

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtrrs aaabwbsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802872

Reference Citation

The crystal structure and related material properties of Li5Fe2Co3O10 were obtained from the Materials Project database (MP-ID: mp-802872, 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_Li5Fe2Co3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16593600
_cell_length_b   5.15702457
_cell_length_c   7.78243429
_cell_angle_alpha   108.44907332
_cell_angle_beta   103.92324734
_cell_angle_gamma   99.06327539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe2Co3O10
_chemical_formula_sum   'Li5 Fe2 Co3 O10'
_cell_volume   184.64645832
_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  0.38383500  0.09476900  0.41253400  1.0
  Li  Li1  1  0.82230800  0.71990000  0.78815300  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.17769200  0.28010000  0.21184700  1.0
  Li  Li4  1  0.61616500  0.90523100  0.58746600  1.0
  Fe  Fe5  1  0.71553900  0.30922500  0.69163600  1.0
  Fe  Fe6  1  0.28446100  0.69077500  0.30836400  1.0
  Co  Co7  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co8  1  0.91188600  0.11832500  0.89041700  1.0
  Co  Co9  1  0.08811400  0.88167500  0.10958300  1.0
  O  O10  1  0.33258900  0.37217600  0.86004000  1.0
  O  O11  1  0.44164800  0.81136100  0.95036200  1.0
  O  O12  1  0.04719700  0.21799500  0.54790900  1.0
  O  O13  1  0.76592600  0.02535700  0.23017500  1.0
  O  O14  1  0.12418300  0.56314500  0.66708300  1.0
  O  O15  1  0.87581700  0.43685500  0.33291700  1.0
  O  O16  1  0.23407400  0.97464300  0.76982500  1.0
  O  O17  1  0.95280300  0.78200500  0.45209100  1.0
  O  O18  1  0.55835200  0.18863900  0.04963800  1.0
  O  O19  1  0.66741100  0.62782400  0.13996000  1.0

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