Li5Co3(NiO5)2

高熵材料 HEA

MP-ID: mp-886018 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Co3(NiO5)2

MP-ID

mp-886018

Elements

Sites

Density

4.8808

g/cm³

Volume

166.33

Å³

Cell a

4.8946

Cell b

5.0144

Cell c

7.5501

α Angle

106.52

β Angle

102.65

γ Angle

101.61

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
12.80	6.9182	100.0	(0,0,1)
19.11	4.6446	30.1	(0,1,-1)
19.37	4.5824	65.7	(1,0,0)
19.84	4.4740	78.2	(1,0,-1)
23.19	3.8357	31.2	(1,-1,0)
26.66	3.3440	50.5	(0,1,1)
27.36	3.2602	2.4	(1,0,-2)
31.15	2.8716	18.1	(1,1,0)
31.59	2.8323	9.7	(1,1,-2)
34.21	2.6208	8.8	(1,-1,2)
35.63	2.5198	18.9	(1,-1,-2)
36.59	2.4558	13.0	(0,2,-1)
36.88	2.4375	9.3	(1,0,2)
37.12	2.4223	16.9	(0,1,-3)
37.55	2.3955	4.8	(2,0,-1)
38.44	2.3420	6.0	(1,-2,0)
39.06	2.3061	6.8	(0,0,3)
39.22	2.2972	6.0	(2,-1,-1)
40.32	2.2370	93.3	(2,0,-2)
42.08	2.1474	18.1	(1,-2,2)
42.46	2.1288	2.3	(2,-1,1)
45.04	2.0128	4.7	(0,2,-3)
45.06	2.0118	72.8	(1,-1,3)
45.20	2.0060	2.9	(2,0,1)

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Energy Properties

Formation Energy/atom

1.24766

eV/atom

Energy/atom

-3.35157

eV/atom

Energy above Hull

2.9066

eV/atom

Uncorrected Energy

-2.6193

eV/atom

Volume/atom

8.32

Å³

c/a Ratio

1.5425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2905

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043830

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

0.6918

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.677%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0526

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.403

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyksc aaabzhkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886018

Reference Citation

The crystal structure and related material properties of Li5Co3(NiO5)2 were obtained from the Materials Project database (MP-ID: mp-886018, 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_Li5Co3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89464000
_cell_length_b   5.01438252
_cell_length_c   7.55013666
_cell_angle_alpha   106.51936190
_cell_angle_beta   102.65287212
_cell_angle_gamma   101.60642008
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co3(NiO5)2
_chemical_formula_sum   'Li5 Co3 Ni2 O10'
_cell_volume   166.32662574
_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  0.38012200  0.09305500  0.41453300  1.0
  Li  Li1  1  0.83596900  0.73101200  0.77657200  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.16403100  0.26898800  0.22342800  1.0
  Li  Li4  1  0.61987800  0.90694500  0.58546700  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.90007500  0.09745200  0.90004800  1.0
  Co  Co7  1  0.09992500  0.90254800  0.09995200  1.0
  Ni  Ni8  1  0.71408500  0.30888900  0.69326700  1.0
  Ni  Ni9  1  0.28591500  0.69111100  0.30673300  1.0
  O  O10  1  0.29639100  0.37808700  0.87166200  1.0
  O  O11  1  0.43300300  0.82913700  0.94968200  1.0
  O  O12  1  0.04771700  0.22101400  0.54226400  1.0
  O  O13  1  0.77109900  0.00093900  0.22926700  1.0
  O  O14  1  0.11115100  0.56234700  0.66768900  1.0
  O  O15  1  0.88884900  0.43765300  0.33231100  1.0
  O  O16  1  0.22890100  0.99906100  0.77073300  1.0
  O  O17  1  0.95228300  0.77898600  0.45773600  1.0
  O  O18  1  0.56699700  0.17086300  0.05031800  1.0
  O  O19  1  0.70360900  0.62191300  0.12833800  1.0

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