Li3(NiO2)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045574 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3(NiO2)4

MP-ID

mp-1045574

Elements

Sites

Density

4.8287

g/cm³

Volume

131.91

Å³

Cell a

5.0086

Cell b

5.7468

Cell c

5.6031

α Angle

119.17

β Angle

90.00

γ Angle

107.80

Space Group

C2/m

Point Group

2/m

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
18.91	4.6919	100.0	(1,0,0)
36.27	2.4770	14.3	(1,-2,0)
37.37	2.4067	12.5	(0,0,2)
37.37	2.4064	12.5	(0,2,-2)
38.30	2.3503	4.9	(0,2,0)
38.37	2.3459	5.3	(2,0,0)
38.88	2.3165	4.5	(1,-2,2)
38.88	2.3165	4.5	(1,0,-2)
43.97	2.0594	21.5	(2,-2,0)
45.33	2.0008	19.8	(1,0,2)
45.33	2.0005	19.8	(1,2,-2)
49.05	1.8572	4.0	(1,2,0)
49.14	1.8541	4.2	(2,-2,2)
49.14	1.8540	4.2	(2,0,-2)
58.32	1.5822	4.9	(3,-2,0)
59.07	1.5640	1.7	(3,0,0)
59.78	1.5471	4.7	(2,0,2)
59.78	1.5469	4.7	(2,2,-2)
64.94	1.4360	5.7	(1,-2,-2)
64.94	1.4359	5.7	(1,-4,2)
65.04	1.4341	5.3	(3,-2,2)
65.04	1.4339	5.3	(3,0,-2)
65.30	1.4290	5.2	(2,2,0)
66.78	1.4008	5.3	(0,2,-4)

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Energy Properties

Formation Energy/atom

-1.35182

eV/atom

Energy/atom

-5.91389

eV/atom

Energy above Hull

0.0148

eV/atom

Uncorrected Energy

-8.3226

eV/atom

Volume/atom

8.79

Å³

c/a Ratio

1.1187

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022770

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

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

2.8564

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.935%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0122

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.707

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachmtu aaagbgwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045574

Reference Citation

The crystal structure and related material properties of Li3(NiO2)4 were obtained from the Materials Project database (MP-ID: mp-1045574, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00858329
_cell_length_b   5.74677482
_cell_length_c   5.60311700
_cell_angle_alpha   119.17247569
_cell_angle_beta   89.99502165
_cell_angle_gamma   107.79503155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(NiO2)4
_chemical_formula_sum   'Li3 Ni4 O8'
_cell_volume   131.91408035
_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  0.00001032  0.00002495  0.00001659  1.0
  Li  Li1  1  0.00001861  0.50003440  0.00002485  1.0
  Li  Li2  1  0.99997221  0.50004912  0.50004215  1.0
  Ni  Ni3  1  0.50809524  0.50372381  0.25175557  1.0
  Ni  Ni4  1  0.49190072  0.49625472  0.74822073  1.0
  Ni  Ni5  1  0.49996744  0.00012671  0.74832862  1.0
  Ni  Ni6  1  0.50004438  0.99985877  0.25165427  1.0
  O  O7  1  0.29615005  0.74228223  0.37100077  1.0
  O  O8  1  0.70384788  0.25770030  0.62880293  1.0
  O  O9  1  0.28197482  0.74807639  0.87408262  1.0
  O  O10  1  0.71802707  0.25191255  0.12610529  1.0
  O  O11  1  0.28007995  0.28218367  0.90030144  1.0
  O  O12  1  0.28015448  0.28220329  0.38195652  1.0
  O  O13  1  0.71982078  0.71780350  0.61803817  1.0
  O  O14  1  0.71994204  0.71776559  0.09966848  1.0

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