Li(NiO2)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045572 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li(NiO2)4

MP-ID

mp-1045572

Elements

Sites

Density

4.4501

g/cm³

Volume

137.96

Å³

Cell a

5.6750

Cell b

5.6750

Cell c

5.2791

α Angle

73.56

β Angle

73.56

γ Angle

59.11

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
17.77	4.9918	100.0	(0,0,1)
35.98	2.4959	4.7	(0,0,2)
36.82	2.4409	10.0	(2,2,1)
37.46	2.4006	18.4	(2,0,0)
38.58	2.3339	2.9	(2,2,0)
38.81	2.3204	5.7	(2,0,1)
43.63	2.0745	14.5	(2,2,2)
44.53	2.0345	27.2	(2,0,-1)
47.98	1.8960	5.6	(2,0,2)
48.11	1.8913	2.7	(2,2,-1)
55.20	1.6639	1.2	(0,0,3)
56.52	1.6283	4.9	(2,2,3)
57.55	1.6015	9.5	(2,0,-2)
62.35	1.4892	7.1	(2,0,3)
62.73	1.4811	3.5	(2,2,-2)
65.84	1.4185	7.4	(4,2,1)
66.85	1.3996	3.6	(2,-2,0)
68.55	1.3690	3.9	(4,2,2)
69.06	1.3600	4.0	(4,2,0)
69.79	1.3476	3.8	(2,-2,1)
74.64	1.2715	1.8	(2,0,-3)
76.30	1.2479	1.4	(0,0,4)
76.89	1.2399	1.2	(4,2,3)
77.88	1.2266	1.2	(4,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.95005

eV/atom

Energy/atom

-5.92029

eV/atom

Energy above Hull

0.0849

eV/atom

Uncorrected Energy

-4.7157

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

0.9303

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9947

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

5.6589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.836%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8661

smaller = more stable mixing

VEC

5.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachmto aaadxfum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045572

Reference Citation

The crystal structure and related material properties of Li(NiO2)4 were obtained from the Materials Project database (MP-ID: mp-1045572, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67495963
_cell_length_b   5.67495963
_cell_length_c   5.27911428
_cell_angle_alpha   73.55564264
_cell_angle_beta   73.55564264
_cell_angle_gamma   59.10847116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(NiO2)4
_chemical_formula_sum   'Li1 Ni4 O8'
_cell_volume   137.95511662
_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  0.00000000  0.50000000  1.0
  Ni  Ni1  1  0.74825300  0.74825300  0.01095300  1.0
  Ni  Ni2  1  0.25016100  0.74983900  0.00000000  1.0
  Ni  Ni3  1  0.74983900  0.25016100  0.00000000  1.0
  Ni  Ni4  1  0.25174700  0.25174700  0.98904700  1.0
  O  O5  1  0.61087700  0.61087700  0.80427500  1.0
  O  O6  1  0.11342100  0.62803500  0.80944000  1.0
  O  O7  1  0.62803500  0.11342100  0.80944000  1.0
  O  O8  1  0.10789400  0.10789400  0.79428400  1.0
  O  O9  1  0.89210600  0.89210600  0.20571600  1.0
  O  O10  1  0.37196500  0.88657900  0.19056000  1.0
  O  O11  1  0.88657900  0.37196500  0.19056000  1.0
  O  O12  1  0.38912300  0.38912300  0.19572500  1.0

Get direct link