Li3Co2(NiO4)2

高熵材料 HEA

MP-ID: mp-779959 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Co2(NiO4)2

MP-ID

mp-779959

Elements

Sites

Density

4.7126

g/cm³

Volume

135.33

Å³

Cell a

5.7696

Cell b

5.7999

Cell c

5.6794

α Angle

59.97

β Angle

60.78

γ Angle

90.48

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
18.70	4.7455	97.6	(1,0,0)
18.75	4.7324	100.0	(0,1,0)
18.90	4.6942	88.5	(0,1,1)
19.09	4.6486	64.3	(1,0,1)
36.24	2.4790	12.0	(2,-1,0)
36.27	2.4765	12.8	(1,-2,-1)
36.32	2.4734	9.2	(1,-2,0)
36.34	2.4722	11.2	(1,2,1)
36.39	2.4692	13.0	(2,1,1)
36.48	2.4633	10.3	(1,0,-1)
36.58	2.4564	14.1	(2,-1,1)
36.64	2.4530	11.9	(0,1,-1)
36.72	2.4474	12.2	(1,2,2)
36.88	2.4370	11.2	(0,1,2)
36.90	2.4362	9.3	(2,1,2)
37.11	2.4224	11.4	(1,0,2)
37.92	2.3727	16.9	(2,0,0)
38.03	2.3662	16.8	(0,2,0)
38.35	2.3471	15.9	(0,2,2)
38.74	2.3243	15.0	(2,0,2)
44.10	2.0536	74.9	(2,-2,0)
44.49	2.0362	73.0	(2,2,2)
44.82	2.0222	71.7	(0,0,2)
48.31	1.8838	5.0	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.49247

eV/atom

Energy/atom

-6.23497

eV/atom

Energy above Hull

0.0201

eV/atom

Uncorrected Energy

-5.3114

eV/atom

Volume/atom

9.02

Å³

c/a Ratio

0.9844

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1945

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9307

J/mol·K

Ω Parameter

0.9298

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.981%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0147

smaller = more stable mixing

VEC

4.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.260

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8616

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzlum aaaefiuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779959

Reference Citation

The crystal structure and related material properties of Li3Co2(NiO4)2 were obtained from the Materials Project database (MP-ID: mp-779959, 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_Li3Co2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76960815
_cell_length_b   5.79986183
_cell_length_c   5.67934822
_cell_angle_alpha   59.97074194
_cell_angle_beta   60.77621130
_cell_angle_gamma   90.47526243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2(NiO4)2
_chemical_formula_sum   'Li3 Co2 Ni2 O8'
_cell_volume   135.33136700
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.00000000  1.0
  O  O7  1  0.23139000  0.77617300  0.01520200  1.0
  O  O8  1  0.21659000  0.22021900  0.02372500  1.0
  O  O9  1  0.24253700  0.77475000  0.48003100  1.0
  O  O10  1  0.21213100  0.22390900  0.53490900  1.0
  O  O11  1  0.78786900  0.77609100  0.46509100  1.0
  O  O12  1  0.75746300  0.22525000  0.51996900  1.0
  O  O13  1  0.78341000  0.77978100  0.97627500  1.0
  O  O14  1  0.76861000  0.22382700  0.98479800  1.0

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